1-(4-nitrophenyl)-3-propylcyclobutan-1-amine

C13H18N2O2 — CID 103193832

IUPAC1-(4-nitrophenyl)-3-propylcyclobutan-1-amine
SMILESCCCC1CC(N)(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H18N2O2/c1-2-3-10-8-13(14,9-10)11-4-6-12(7-5-11)15(16)17/h4-7,10H,2-3,8-9,14H2,1H3
InChIKeyOIFUIRCMKTVVFF-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.96
Rot. Bonds4

About 1-(4-nitrophenyl)-3-propylcyclobutan-1-amine

1-(4-nitrophenyl)-3-propylcyclobutan-1-amine (PubChem CID 103193832) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-propylcyclobutan-1-amine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-propylcyclobutan-1-amine
PubChem CID103193832
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(4-nitrophenyl)-3-propylcyclobutan-1-amine
SMILESCCCC1CC(N)(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H18N2O2/c1-2-3-10-8-13(14,9-10)11-4-6-12(7-5-11)15(16)17/h4-7,10H,2-3,8-9,14H2,1H3
InChIKeyOIFUIRCMKTVVFF-UHFFFAOYSA-N
XLogP2.96
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-propylcyclobutan-1-amine?
The IUPAC name of 1-(4-nitrophenyl)-3-propylcyclobutan-1-amine (CID 103193832) is 1-(4-nitrophenyl)-3-propylcyclobutan-1-amine.
What is the SMILES notation for 1-(4-nitrophenyl)-3-propylcyclobutan-1-amine?
The canonical SMILES for 1-(4-nitrophenyl)-3-propylcyclobutan-1-amine is CCCC1CC(N)(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-(4-nitrophenyl)-3-propylcyclobutan-1-amine?
The InChIKey is OIFUIRCMKTVVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-3-10-8-13(14,9-10)11-4-6-12(7-5-11)15(16)17/h4-7,10H,2-3,8-9,14H2,1H3.
What are the key properties of 1-(4-nitrophenyl)-3-propylcyclobutan-1-amine?
1-(4-nitrophenyl)-3-propylcyclobutan-1-amine has a molecular weight of 234.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-propylcyclobutan-1-amine is sourced from PubChem (CID 103193832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).