N-[1-(3-nitrophenyl)butyl]cyclopropanamine

C13H18N2O2 — CID 43200341

IUPACN-[1-(3-nitrophenyl)butyl]cyclopropanamine
SMILESCCCC(NC1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O2/c1-2-4-13(14-11-7-8-11)10-5-3-6-12(9-10)15(16)17/h3,5-6,9,11,13-14H,2,4,7-8H2,1H3
InChIKeyDEMLLISTXFOXGE-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.19
Rot. Bonds6

About N-[1-(3-nitrophenyl)butyl]cyclopropanamine

N-[1-(3-nitrophenyl)butyl]cyclopropanamine (PubChem CID 43200341) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)butyl]cyclopropanamine
PubChem CID43200341
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-[1-(3-nitrophenyl)butyl]cyclopropanamine
SMILESCCCC(NC1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O2/c1-2-4-13(14-11-7-8-11)10-5-3-6-12(9-10)15(16)17/h3,5-6,9,11,13-14H,2,4,7-8H2,1H3
InChIKeyDEMLLISTXFOXGE-UHFFFAOYSA-N
XLogP3.19
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.19
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-[1-(3-nitrophenyl)butyl]cyclopropanamine 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-[1-(3-nitrophenyl)butyl]oxolan-3-amine
CID 80717270
1-methyl-N-[1-(3-nitrophenyl)butyl]piperidin-3-amine
CID 61212967
5-[1-(3-nitrophenyl)butylamino]piperidin-2-one
CID 63663334
2,2-dimethyl-N-[1-(3-nitrophenyl)butyl]cyclopentan-1-amine
CID 79865885
1-methyl-N-[1-(3-nitrophenyl)propyl]pyrrolidin-3-amine
CID 61462195
1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine
CID 115719931
2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
CID 79107733
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine
CID 115727355
1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine
CID 119165383
N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine
CID 106225040

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)butyl]cyclopropanamine?
The IUPAC name of N-[1-(3-nitrophenyl)butyl]cyclopropanamine (CID 43200341) is N-[1-(3-nitrophenyl)butyl]cyclopropanamine.
What is the SMILES notation for N-[1-(3-nitrophenyl)butyl]cyclopropanamine?
The canonical SMILES for N-[1-(3-nitrophenyl)butyl]cyclopropanamine is CCCC(NC1CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)butyl]cyclopropanamine?
The InChIKey is DEMLLISTXFOXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-4-13(14-11-7-8-11)10-5-3-6-12(9-10)15(16)17/h3,5-6,9,11,13-14H,2,4,7-8H2,1H3.
What are the key properties of N-[1-(3-nitrophenyl)butyl]cyclopropanamine?
N-[1-(3-nitrophenyl)butyl]cyclopropanamine has a molecular weight of 234.30 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)butyl]cyclopropanamine is sourced from PubChem (CID 43200341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).