4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride

C11H15Cl2NO2 — CID 42935495

IUPAC4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCNCc1cccc(Cl)c1
InChIInChI=1S/C11H14ClNO2.ClH/c12-10-4-1-3-9(7-10)8-13-6-2-5-11(14)15;/h1,3-4,7,13H,2,5-6,8H2,(H,14,15);1H
InChIKeySNRHQPIBDMAAQK-UHFFFAOYSA-N
MW264.15 g/mol
LogP2.72
Rot. Bonds6

About 4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride

4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride (PubChem CID 42935495) has the molecular formula C11H15Cl2NO2 and a molecular weight of 264.15 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride
PubChem CID42935495
Molecular FormulaC11H15Cl2NO2
Molecular Weight264.15 g/mol
Exact Mass263.05
IUPAC Name4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCNCc1cccc(Cl)c1
InChIInChI=1S/C11H14ClNO2.ClH/c12-10-4-1-3-9(7-10)8-13-6-2-5-11(14)15;/h1,3-4,7,13H,2,5-6,8H2,(H,14,15);1H
InChIKeySNRHQPIBDMAAQK-UHFFFAOYSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride?
The IUPAC name of 4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride (CID 42935495) is 4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride?
The canonical SMILES for 4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride is Cl.O=C(O)CCCNCc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride?
The InChIKey is SNRHQPIBDMAAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2.ClH/c12-10-4-1-3-9(7-10)8-13-6-2-5-11(14)15;/h1,3-4,7,13H,2,5-6,8H2,(H,14,15);1H.
What are the key properties of 4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride?
4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride has a molecular weight of 264.15 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylamino]butanoic acid;hydrochloride is sourced from PubChem (CID 42935495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).