ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4991232

Chemical ID:

4991232

Name [?]:

N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-ethyl-ethanamine

SMILES [?]:

CCN(CC)CCOc1ccc(cc1)CN

InChi [?]:

InChI=1/C13H22N2O/c1-3-15(4-2)9-10-16-13-7-5-12(11-14)6-8-13/h5-8H,3-4,9-11,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,11,13,10,14,6,7,15,12,9,16,3,8/E:(1,2)(3,4)(5,6)(7,8)/rA:16nCCNCCCCOCCCCCCCN/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₂N₂O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.70218
Area:	439.868
Solvation:	-3.29451
Coulombic:	-24.709

Bond Count [?]

All:	16
Single:	13
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	222.327
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.76
LogP (Chemaxon):	1.58

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