2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride

C12H16ClNO2 — CID 142760496

IUPAC2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride
SMILESCCC(=Cc1cccc(CN)c1)C(=O)O.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-2-11(12(14)15)7-9-4-3-5-10(6-9)8-13;/h3-7H,2,8,13H2,1H3,(H,14,15);1H
InChIKeyATHNGQPMJOFSPS-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.45
Rot. Bonds4

About 2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride

2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride (PubChem CID 142760496) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride
PubChem CID142760496
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride
SMILESCCC(=Cc1cccc(CN)c1)C(=O)O.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-2-11(12(14)15)7-9-4-3-5-10(6-9)8-13;/h3-7H,2,8,13H2,1H3,(H,14,15);1H
InChIKeyATHNGQPMJOFSPS-UHFFFAOYSA-N
XLogP2.45
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride?
The IUPAC name of 2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride (CID 142760496) is 2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride.
What is the SMILES notation for 2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride?
The canonical SMILES for 2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride is CCC(=Cc1cccc(CN)c1)C(=O)O.Cl.
What is the InChIKey of 2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride?
The InChIKey is ATHNGQPMJOFSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-2-11(12(14)15)7-9-4-3-5-10(6-9)8-13;/h3-7H,2,8,13H2,1H3,(H,14,15);1H.
What are the key properties of 2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride?
2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride is sourced from PubChem (CID 142760496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).