ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4819526

Chemical ID:

4819526

Name [?]:

2-[(4-butoxy-3-nitro-phenyl)methyl-(2-hydroxyethyl)amino]ethanol

SMILES [?]:

CCCCOc1ccc(cc1[N+](=O)[O-])CN(CCO)CCO

InChi [?]:

InChI=1/C15H24N2O5/c1-2-3-10-22-15-5-4-13(11-14(15)17(20)21)12-16(6-8-18)7-9-19/h4-5,11,18-19H,2-3,6-10,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,8,7,17,20,18,21,4,10,15,9,11,6,16,12,19,22,13,14,5/E:(6,7)(8,9)(18,19)(20,21)/CRV:17.5/rA:22nCCCCOCCCCCCN+OO-CNCCOCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;d12;s12;s9;s15;s16;s17;s18;s16;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₄N₂O₅
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	1.756
Area:	533.426
Solvation:	-11.5796
Coulombic:	-56.5356

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	312.362
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	1.39
LogP (Chemaxon):	1.96

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value