N-(2-nitro-1-phenylpropyl)aniline

C15H16N2O2 — CID 6710790

IUPACN-(2-nitro-1-phenylpropyl)aniline
SMILESCC(C(Nc1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H16N2O2/c1-12(17(18)19)15(13-8-4-2-5-9-13)16-14-10-6-3-7-11-14/h2-12,15-16H,1H3
InChIKeyKPWGKOUMHXHILH-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.51
Rot. Bonds5

About N-(2-nitro-1-phenylpropyl)aniline

N-(2-nitro-1-phenylpropyl)aniline (PubChem CID 6710790) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is N-(2-nitro-1-phenylpropyl)aniline.

Molecular Properties

Compound NameN-(2-nitro-1-phenylpropyl)aniline
PubChem CID6710790
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC NameN-(2-nitro-1-phenylpropyl)aniline
SMILESCC(C(Nc1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H16N2O2/c1-12(17(18)19)15(13-8-4-2-5-9-13)16-14-10-6-3-7-11-14/h2-12,15-16H,1H3
InChIKeyKPWGKOUMHXHILH-UHFFFAOYSA-N
XLogP3.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.51
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
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline
CID 102422267
N-[(1S,2R)-2-methyl-1-phenylbutyl]aniline
CID 10837600
N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine
CID 72811858
(1S,2S)-1-anilino-1-phenylpropan-2-ol
CID 166445226
1-anilino-2-methyl-1-phenylpentan-3-one
CID 10539778
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
N-(1-nitrobutan-2-yl)aniline
CID 46867089
(2R,3S)-3-anilino-2-methyl-1,3-diphenylpropan-1-one
CID 11056163
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate
CID 10661895

Frequently Asked Questions

What is the IUPAC name of N-(2-nitro-1-phenylpropyl)aniline?
The IUPAC name of N-(2-nitro-1-phenylpropyl)aniline (CID 6710790) is N-(2-nitro-1-phenylpropyl)aniline.
What is the SMILES notation for N-(2-nitro-1-phenylpropyl)aniline?
The canonical SMILES for N-(2-nitro-1-phenylpropyl)aniline is CC(C(Nc1ccccc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of N-(2-nitro-1-phenylpropyl)aniline?
The InChIKey is KPWGKOUMHXHILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-12(17(18)19)15(13-8-4-2-5-9-13)16-14-10-6-3-7-11-14/h2-12,15-16H,1H3.
What are the key properties of N-(2-nitro-1-phenylpropyl)aniline?
N-(2-nitro-1-phenylpropyl)aniline has a molecular weight of 256.31 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitro-1-phenylpropyl)aniline is sourced from PubChem (CID 6710790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).