2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride

C12H17Cl2NO2 — CID 42935492

IUPAC2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(NCc1ccccc1Cl)C(=O)O.Cl
InChIInChI=1S/C12H16ClNO2.ClH/c1-8(2)11(12(15)16)14-7-9-5-3-4-6-10(9)13;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H
InChIKeyRDIWPOHTZMOHPY-UHFFFAOYSA-N
MW278.18 g/mol
LogP2.96
Rot. Bonds5

About 2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride

2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride (PubChem CID 42935492) has the molecular formula C12H17Cl2NO2 and a molecular weight of 278.18 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
PubChem CID42935492
Molecular FormulaC12H17Cl2NO2
Molecular Weight278.18 g/mol
Exact Mass277.06
IUPAC Name2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(NCc1ccccc1Cl)C(=O)O.Cl
InChIInChI=1S/C12H16ClNO2.ClH/c1-8(2)11(12(15)16)14-7-9-5-3-4-6-10(9)13;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H
InChIKeyRDIWPOHTZMOHPY-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride (CID 42935492) is 2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride is CC(C)C(NCc1ccccc1Cl)C(=O)O.Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
The InChIKey is RDIWPOHTZMOHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2.ClH/c1-8(2)11(12(15)16)14-7-9-5-3-4-6-10(9)13;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride has a molecular weight of 278.18 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 42935492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).