N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline

C16H18N2O2 — CID 102422262

IUPACN-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline
SMILESCc1ccc([C@@H](Nc2ccccc2)[C@@H](C)[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O2/c1-12-8-10-14(11-9-12)16(13(2)18(19)20)17-15-6-4-3-5-7-15/h3-11,13,16-17H,1-2H3/t13-,16+/m1/s1
InChIKeyXAAZYXPPGXCWKI-CJNGLKHVSA-N
MW270.33 g/mol
LogP3.81
Rot. Bonds5

About N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline

N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline (PubChem CID 102422262) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline.

Molecular Properties

Compound NameN-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline
PubChem CID102422262
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline
SMILESCc1ccc([C@@H](Nc2ccccc2)[C@@H](C)[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O2/c1-12-8-10-14(11-9-12)16(13(2)18(19)20)17-15-6-4-3-5-7-15/h3-11,13,16-17H,1-2H3/t13-,16+/m1/s1
InChIKeyXAAZYXPPGXCWKI-CJNGLKHVSA-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

4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline
CID 102422267
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
CID 135055962
N-[(1S,2R)-2-methyl-1-phenylbutyl]aniline
CID 10837600
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine
CID 72811858
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
CID 75066711
(1S,2S)-1-anilino-1-phenylpropan-2-ol
CID 166445226
ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884
N-(1-nitrobutan-2-yl)aniline
CID 46867089

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline?
The IUPAC name of N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline (CID 102422262) is N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline.
What is the SMILES notation for N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline?
The canonical SMILES for N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline is Cc1ccc([C@@H](Nc2ccccc2)[C@@H](C)[N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline?
The InChIKey is XAAZYXPPGXCWKI-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-8-10-14(11-9-12)16(13(2)18(19)20)17-15-6-4-3-5-7-15/h3-11,13,16-17H,1-2H3/t13-,16+/m1/s1.
What are the key properties of N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline?
N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]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 N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline is sourced from PubChem (CID 102422262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).