Phenylpropylamine derivative 3

C17H28N2O2 — CID 46212857

IUPACN-butyl-N-[3-(4-nitrophenyl)propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCC1=CC=C(C=C1)[N+](=O)[O-]
InChIInChI=1S/C17H28N2O2/c1-3-5-13-18(14-6-4-2)15-7-8-16-9-11-17(12-10-16)19(20)21/h9-12H,3-8,13-15H2,1-2H3
InChIKeyRQYGHCATHJZLFY-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.90
Rot. Bonds10

About Phenylpropylamine derivative 3

Phenylpropylamine derivative 3 (PubChem CID 46212857) has the molecular formula C17H28N2O2 and a molecular weight of 292.40 g/mol. Its IUPAC name is N-butyl-N-[3-(4-nitrophenyl)propyl]butan-1-amine.

Molecular Properties

Compound NamePhenylpropylamine derivative 3
PubChem CID46212857
Molecular FormulaC17H28N2O2
Molecular Weight292.40 g/mol
Exact Mass292.22
IUPAC NameN-butyl-N-[3-(4-nitrophenyl)propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCC1=CC=C(C=C1)[N+](=O)[O-]
InChIInChI=1S/C17H28N2O2/c1-3-5-13-18(14-6-4-2)15-7-8-16-9-11-17(12-10-16)19(20)21/h9-12H,3-8,13-15H2,1-2H3
InChIKeyRQYGHCATHJZLFY-UHFFFAOYSA-N
XLogP4.90
TPSA49.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity262

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
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 Phenylpropylamine derivative 3?
The IUPAC name of Phenylpropylamine derivative 3 (CID 46212857) is N-butyl-N-[3-(4-nitrophenyl)propyl]butan-1-amine.
What is the SMILES notation for Phenylpropylamine derivative 3?
The canonical SMILES for Phenylpropylamine derivative 3 is CCCCN(CCCC)CCCC1=CC=C(C=C1)[N+](=O)[O-].
What is the InChIKey of Phenylpropylamine derivative 3?
The InChIKey is RQYGHCATHJZLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-3-5-13-18(14-6-4-2)15-7-8-16-9-11-17(12-10-16)19(20)21/h9-12H,3-8,13-15H2,1-2H3.
What are the key properties of Phenylpropylamine derivative 3?
Phenylpropylamine derivative 3 has a molecular weight of 292.40 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Phenylpropylamine derivative 3 is sourced from PubChem (CID 46212857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).