2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile

C17H17N3O3 — CID 9340089

IUPAC2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile
SMILESCC[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(OC)cc1
InChIInChI=1S/C17H17N3O3/c1-3-16(12-4-7-15(23-2)8-5-12)19-17-9-6-14(20(21)22)10-13(17)11-18/h4-10,16,19H,3H2,1-2H3/t16-/m1/s1
InChIKeyDZVFGLCVDOYYQK-MRXNPFEDSA-N
MW311.34 g/mol
LogP4.04
Rot. Bonds6

About 2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile

2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile (PubChem CID 9340089) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile
PubChem CID9340089
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile
SMILESCC[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(OC)cc1
InChIInChI=1S/C17H17N3O3/c1-3-16(12-4-7-15(23-2)8-5-12)19-17-9-6-14(20(21)22)10-13(17)11-18/h4-10,16,19H,3H2,1-2H3/t16-/m1/s1
InChIKeyDZVFGLCVDOYYQK-MRXNPFEDSA-N
XLogP4.04
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 7761243
N-[1-(4-methoxyphenyl)propyl]-5-nitropyridin-2-amine
CID 51194316
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169
N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide
CID 9340096
2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
CID 25345829
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine
CID 9340142

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile (CID 9340089) is 2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile is CC[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(OC)cc1.
What is the InChIKey of 2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile?
The InChIKey is DZVFGLCVDOYYQK-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-3-16(12-4-7-15(23-2)8-5-12)19-17-9-6-14(20(21)22)10-13(17)11-18/h4-10,16,19H,3H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile?
2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile has a molecular weight of 311.34 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 9340089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).