4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline

C16H18N2O2 — CID 102422267

IUPAC4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline
SMILESCc1ccc(N[C@@H](c2ccccc2)[C@H](C)[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O2/c1-12-8-10-15(11-9-12)17-16(13(2)18(19)20)14-6-4-3-5-7-14/h3-11,13,16-17H,1-2H3/t13-,16+/m0/s1
InChIKeyXVCVLUDTIDCCFL-XJKSGUPXSA-N
MW270.33 g/mol
LogP3.81
Rot. Bonds5

About 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline

4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline (PubChem CID 102422267) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline
PubChem CID102422267
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline
SMILESCc1ccc(N[C@@H](c2ccccc2)[C@H](C)[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O2/c1-12-8-10-15(11-9-12)17-16(13(2)18(19)20)14-6-4-3-5-7-14/h3-11,13,16-17H,1-2H3/t13-,16+/m0/s1
InChIKeyXVCVLUDTIDCCFL-XJKSGUPXSA-N
XLogP3.81
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline
CID 102422262
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine
CID 72811858
ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884
4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline
CID 121012267
ethyl 2-(4-methylanilino)-3-nitrobutanoate
CID 135044447
4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline
CID 53231711
N-[(1S,2R)-2-methyl-1-phenylbutyl]aniline
CID 10837600
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
CID 75066711
(1S,2S)-1-anilino-1-phenylpropan-2-ol
CID 166445226
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline?
The IUPAC name of 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline (CID 102422267) is 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline.
What is the SMILES notation for 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline?
The canonical SMILES for 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline is Cc1ccc(N[C@@H](c2ccccc2)[C@H](C)[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline?
The InChIKey is XVCVLUDTIDCCFL-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-8-10-15(11-9-12)17-16(13(2)18(19)20)14-6-4-3-5-7-14/h3-11,13,16-17H,1-2H3/t13-,16+/m0/s1.
What are the key properties of 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline?
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline has a molecular weight of 270.33 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline is sourced from PubChem (CID 102422267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).