N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine

C17H20N2O2 — CID 43182145

IUPACN-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O2/c1-14(11-12-15-7-3-2-4-8-15)18-13-16-9-5-6-10-17(16)19(20)21/h2-10,14,18H,11-13H2,1H3
InChIKeyADAWFOIBVUPAQE-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.71
Rot. Bonds7

About N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine

N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine (PubChem CID 43182145) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
PubChem CID43182145
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O2/c1-14(11-12-15-7-3-2-4-8-15)18-13-16-9-5-6-10-17(16)19(20)21/h2-10,14,18H,11-13H2,1H3
InChIKeyADAWFOIBVUPAQE-UHFFFAOYSA-N
XLogP3.71
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.71
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'}

Analyze N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-nitrophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 51157947
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 119126436
N-[(2-nitrophenyl)methyl]-1,2-diphenylethanamine
CID 2851831
N-[(2-nitrophenyl)methyl]-1,1-diphenylmethanamine
CID 30789921
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline
CID 43719674
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211329
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine (CID 43182145) is N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine is CC(CCc1ccccc1)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine?
The InChIKey is ADAWFOIBVUPAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-14(11-12-15-7-3-2-4-8-15)18-13-16-9-5-6-10-17(16)19(20)21/h2-10,14,18H,11-13H2,1H3.
What are the key properties of N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine?
N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine has a molecular weight of 284.36 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 43182145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).