N-[(2-nitrophenyl)methyl]pentan-3-amine

C12H18N2O2 — CID 28566580

IUPACN-[(2-nitrophenyl)methyl]pentan-3-amine
SMILESCCC(CC)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2/c1-3-11(4-2)13-9-10-7-5-6-8-12(10)14(15)16/h5-8,11,13H,3-4,9H2,1-2H3
InChIKeyQVXRPRAJUABJNI-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.87
Rot. Bonds6

About N-[(2-nitrophenyl)methyl]pentan-3-amine

N-[(2-nitrophenyl)methyl]pentan-3-amine (PubChem CID 28566580) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]pentan-3-amine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]pentan-3-amine
PubChem CID28566580
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC NameN-[(2-nitrophenyl)methyl]pentan-3-amine
SMILESCCC(CC)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2/c1-3-11(4-2)13-9-10-7-5-6-8-12(10)14(15)16/h5-8,11,13H,3-4,9H2,1-2H3
InChIKeyQVXRPRAJUABJNI-UHFFFAOYSA-N
XLogP2.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.87
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]pentan-3-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

N-[2-(2-nitrophenyl)ethyl]pentan-3-amine
CID 55145860
2-(2-nitrophenyl)-N-pentan-3-ylacetamide
CID 884922
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
N-[(2-nitrophenyl)methyl]-1,1-diphenylmethanamine
CID 30789921
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991
1-(4-ethylphenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 43223746
N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 43182145
N,3-diethyl-5-(2-nitrophenyl)pentan-2-amine
CID 55219961
tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate
CID 142068924
N,N-diethyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 43739340
N-[(2-nitrophenyl)methyl]ethanesulfonamide
CID 47372545
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]pentan-3-amine?
The IUPAC name of N-[(2-nitrophenyl)methyl]pentan-3-amine (CID 28566580) is N-[(2-nitrophenyl)methyl]pentan-3-amine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]pentan-3-amine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]pentan-3-amine is CCC(CC)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-nitrophenyl)methyl]pentan-3-amine?
The InChIKey is QVXRPRAJUABJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-11(4-2)13-9-10-7-5-6-8-12(10)14(15)16/h5-8,11,13H,3-4,9H2,1-2H3.
What are the key properties of N-[(2-nitrophenyl)methyl]pentan-3-amine?
N-[(2-nitrophenyl)methyl]pentan-3-amine has a molecular weight of 222.29 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]pentan-3-amine is sourced from PubChem (CID 28566580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).