1-(3-nitrophenyl)butan-1-amine

C10H14N2O2 — CID 43200371

IUPAC1-(3-nitrophenyl)butan-1-amine
SMILESCCCC(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O2/c1-2-4-10(11)8-5-3-6-9(7-8)12(13)14/h3,5-7,10H,2,4,11H2,1H3
InChIKeyKXYZNWSROYOFMS-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.39
Rot. Bonds4

About 1-(3-nitrophenyl)butan-1-amine

1-(3-nitrophenyl)butan-1-amine (PubChem CID 43200371) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-(3-nitrophenyl)butan-1-amine.

Molecular Properties

Compound Name1-(3-nitrophenyl)butan-1-amine
PubChem CID43200371
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name1-(3-nitrophenyl)butan-1-amine
SMILESCCCC(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O2/c1-2-4-10(11)8-5-3-6-9(7-8)12(13)14/h3,5-7,10H,2,4,11H2,1H3
InChIKeyKXYZNWSROYOFMS-UHFFFAOYSA-N
XLogP2.39
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.39
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 1-(3-nitrophenyl)butan-1-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-methyl-1-(3-nitrophenyl)pentan-1-amine
CID 107886414
(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
CID 171198017
ethyl 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096
2-(3-nitrophenyl)pentanamide
CID 142403572
2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
CID 82359807
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518
3-amino-3-(3-nitrophenyl)propanamide
CID 18949390
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
CID 171259803
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
CID 79107733

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)butan-1-amine?
The IUPAC name of 1-(3-nitrophenyl)butan-1-amine (CID 43200371) is 1-(3-nitrophenyl)butan-1-amine.
What is the SMILES notation for 1-(3-nitrophenyl)butan-1-amine?
The canonical SMILES for 1-(3-nitrophenyl)butan-1-amine is CCCC(N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)butan-1-amine?
The InChIKey is KXYZNWSROYOFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-2-4-10(11)8-5-3-6-9(7-8)12(13)14/h3,5-7,10H,2,4,11H2,1H3.
What are the key properties of 1-(3-nitrophenyl)butan-1-amine?
1-(3-nitrophenyl)butan-1-amine has a molecular weight of 194.23 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)butan-1-amine is sourced from PubChem (CID 43200371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).