butanoic acid;phenylmethanamine

C11H17NO2 — CID 6713824

IUPACbutanoic acid;phenylmethanamine
SMILESCCCC(=O)O.NCc1ccccc1
InChIInChI=1S/C7H9N.C4H8O2/c8-6-7-4-2-1-3-5-7;1-2-3-4(5)6/h1-5H,6,8H2;2-3H2,1H3,(H,5,6)
InChIKeyPJWNDWLYFJRGGJ-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.02
Rot. Bonds3

About butanoic acid;phenylmethanamine

butanoic acid;phenylmethanamine (PubChem CID 6713824) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is butanoic acid;phenylmethanamine.

Molecular Properties

Compound Namebutanoic acid;phenylmethanamine
PubChem CID6713824
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namebutanoic acid;phenylmethanamine
SMILESCCCC(=O)O.NCc1ccccc1
InChIInChI=1S/C7H9N.C4H8O2/c8-6-7-4-2-1-3-5-7;1-2-3-4(5)6/h1-5H,6,8H2;2-3H2,1H3,(H,5,6)
InChIKeyPJWNDWLYFJRGGJ-UHFFFAOYSA-N
XLogP2.02
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze butanoic acid;phenylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butanoic acid;phenylmethanamine?
The IUPAC name of butanoic acid;phenylmethanamine (CID 6713824) is butanoic acid;phenylmethanamine.
What is the SMILES notation for butanoic acid;phenylmethanamine?
The canonical SMILES for butanoic acid;phenylmethanamine is CCCC(=O)O.NCc1ccccc1.
What is the InChIKey of butanoic acid;phenylmethanamine?
The InChIKey is PJWNDWLYFJRGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C4H8O2/c8-6-7-4-2-1-3-5-7;1-2-3-4(5)6/h1-5H,6,8H2;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;phenylmethanamine?
butanoic acid;phenylmethanamine has a molecular weight of 195.26 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;phenylmethanamine is sourced from PubChem (CID 6713824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).