ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7104817

Chemical ID:

7104817

Name [?]:

1-[(4-diethylaminophenyl)methylamino]propan-2-ol

SMILES [?]:

CCN(CC)c1ccc(cc1)CNCC(C)O

InChi [?]:

InChI=1/C14H24N2O/c1-4-16(5-2)14-8-6-13(7-9-14)11-15-10-12(3)17/h6-9,12,15,17H,4-5,10-11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,5,16,2,4,8,10,7,11,14,12,15,9,6,13,3,17/E:(1,2)(4,5)(6,7)(8,9)/rA:17cCCNCCCCCCCCCNCCCO/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₄N₂O
All Atoms:	41
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.48967
Area:	465.565
Solvation:	-3.14946
Coulombic:	-32.1221

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	236.353
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.34
LogP (Chemaxon):	2.49

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value