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Chemical ID: 7105251

Chemical ID:

7105251

Name [?]:

2-morpholino-N-[(3-nitrophenyl)methyl]ethanamine

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])CNCCN2CCOCC2

InChi [?]:

InChI=1/C13H19N3O3/c17-16(18)13-3-1-2-12(10-13)11-14-4-5-15-6-8-19-9-7-15/h1-3,10,14H,4-9,11H2

InChi Info:

AuxInfo=1/0/N:1,2,6,12,13,15,19,16,18,4,10,3,5,11,14,7,8,9,17/E:(6,7)(8,9)(17,18)/CRV:16.5/rA:19nCCCCCCN+OO-CNCCNCCOCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉N₃O₃
All Atoms:	38
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	3.8068
Area:	480.097
Solvation:	-8.19564
Coulombic:	-34.3423

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	265.308
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	0.76
LogP (Chemaxon):	1.16

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