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Chemical ID: 4414828

Chemical ID:

4414828

Name [?]:

N-[3-(4-methyl-2-nitro-phenoxy)propyl]butan-1-amine

SMILES [?]:

CCCCNCCCOc1ccc(cc1[N+](=O)[O-])C

InChi [?]:

InChI=1/C14H22N2O3/c1-3-4-8-15-9-5-10-19-14-7-6-12(2)11-13(14)16(17)18/h6-7,11,15H,3-5,8-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,2,3,7,12,11,4,6,8,14,13,15,10,5,16,17,18,9/E:(17,18)/CRV:16.5/rA:19nCCCCNCCCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;d16;s16;s13;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₂N₂O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	3.23625
Area:	505.73
Solvation:	-9.40699
Coulombic:	-27.6291

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	266.336
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.46
LogP (Chemaxon):	3.09

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value