3-phenyl-N-propylpropan-1-amine

C12H19N — CID 10702455

IUPAC3-phenyl-N-propylpropan-1-amine
SMILESCCCNCCCc1ccccc1
InChIInChI=1S/C12H19N/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3
InChIKeyDYERXDHKGZKVGS-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.62
Rot. Bonds6

About 3-phenyl-N-propylpropan-1-amine

3-phenyl-N-propylpropan-1-amine (PubChem CID 10702455) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-phenyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-phenyl-N-propylpropan-1-amine
PubChem CID10702455
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-phenyl-N-propylpropan-1-amine
SMILESCCCNCCCc1ccccc1
InChIInChI=1S/C12H19N/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3
InChIKeyDYERXDHKGZKVGS-UHFFFAOYSA-N
XLogP2.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-propylpropan-1-amine?
The IUPAC name of 3-phenyl-N-propylpropan-1-amine (CID 10702455) is 3-phenyl-N-propylpropan-1-amine.
What is the SMILES notation for 3-phenyl-N-propylpropan-1-amine?
The canonical SMILES for 3-phenyl-N-propylpropan-1-amine is CCCNCCCc1ccccc1.
What is the InChIKey of 3-phenyl-N-propylpropan-1-amine?
The InChIKey is DYERXDHKGZKVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3.
What are the key properties of 3-phenyl-N-propylpropan-1-amine?
3-phenyl-N-propylpropan-1-amine has a molecular weight of 177.29 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-propylpropan-1-amine is sourced from PubChem (CID 10702455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).