N-(1-phenylethyl)butan-1-amine

C12H19N — CID 21518

IUPACN-(1-phenylethyl)butan-1-amine
SMILESCCCCNC(C)c1ccccc1
InChIInChI=1S/C12H19N/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3
InChIKeySHHMVRIBSOJMCK-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.14
Rot. Bonds5

About N-(1-phenylethyl)butan-1-amine

N-(1-phenylethyl)butan-1-amine (PubChem CID 21518) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is N-(1-phenylethyl)butan-1-amine.

Molecular Properties

Compound NameN-(1-phenylethyl)butan-1-amine
PubChem CID21518
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC NameN-(1-phenylethyl)butan-1-amine
SMILESCCCCNC(C)c1ccccc1
InChIInChI=1S/C12H19N/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3
InChIKeySHHMVRIBSOJMCK-UHFFFAOYSA-N
XLogP3.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.14
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 N-(1-phenylethyl)butan-1-amine?
The IUPAC name of N-(1-phenylethyl)butan-1-amine (CID 21518) is N-(1-phenylethyl)butan-1-amine.
What is the SMILES notation for N-(1-phenylethyl)butan-1-amine?
The canonical SMILES for N-(1-phenylethyl)butan-1-amine is CCCCNC(C)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)butan-1-amine?
The InChIKey is SHHMVRIBSOJMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3.
What are the key properties of N-(1-phenylethyl)butan-1-amine?
N-(1-phenylethyl)butan-1-amine has a molecular weight of 177.29 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)butan-1-amine is sourced from PubChem (CID 21518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).