2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride

C12H17Cl2NO2 — CID 42935502

IUPAC2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(NCc1ccc(Cl)cc1)C(=O)O.Cl
InChIInChI=1S/C12H16ClNO2.ClH/c1-8(2)11(12(15)16)14-7-9-3-5-10(13)6-4-9;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H
InChIKeyRZZHMMJYEMCYKU-UHFFFAOYSA-N
MW278.18 g/mol
LogP2.96
Rot. Bonds5

About 2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride

2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride (PubChem CID 42935502) has the molecular formula C12H17Cl2NO2 and a molecular weight of 278.18 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
PubChem CID42935502
Molecular FormulaC12H17Cl2NO2
Molecular Weight278.18 g/mol
Exact Mass277.06
IUPAC Name2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(NCc1ccc(Cl)cc1)C(=O)O.Cl
InChIInChI=1S/C12H16ClNO2.ClH/c1-8(2)11(12(15)16)14-7-9-3-5-10(13)6-4-9;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H
InChIKeyRZZHMMJYEMCYKU-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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Related Compounds

2-((4-Chlorophenyl)formamido)-3-methylbutanoic acid
CID 2770855
2-((4-Chlorophenyl)formamido)-4-methylpentanoic acid
CID 4994387
NTSR-H4 inhibitor, 1
CID 663491
(R)-2-[3-(4-Chloro-benzyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 2013034
(S)-2-[3-(4-Chloro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682236
N-[(4-chlorophenyl)carbonyl]norleucine
CID 658554
(2S,3R)-2-(3-(2-chlorobenzyl)ureido)-3-methylpentanoic acid
CID 663641
N-[(4-chlorobenzyl)carbamoyl]-L-leucine
CID 664526
N-{[2-(4-chlorophenyl)ethyl]carbamoyl}-L-leucine
CID 664939
2-(Benzylamino)-3-methylbutanoic acid
CID 98172
2-(Benzylamino)-4-methylpentanoic acid
CID 225947
N-benzylalanine
CID 2747688

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride (CID 42935502) is 2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride is CC(C)C(NCc1ccc(Cl)cc1)C(=O)O.Cl.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
The InChIKey is RZZHMMJYEMCYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2.ClH/c1-8(2)11(12(15)16)14-7-9-3-5-10(13)6-4-9;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H.
What are the key properties of 2-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
2-[(4-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-[(4-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 42935502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).