4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride

C10H14ClNO2 — CID 66868233

IUPAC4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
SMILESCc1cc([C@H](C)N)ccc1C(=O)O.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-6-5-8(7(2)11)3-4-9(6)10(12)13;/h3-5,7H,11H2,1-2H3,(H,12,13);1H/t7-;/m0./s1
InChIKeyJMIRJGMCTGRGQP-FJXQXJEOSA-N
MW215.68 g/mol
LogP2.13
Rot. Bonds2

About 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride

4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride (PubChem CID 66868233) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
PubChem CID66868233
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Name4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
SMILESCc1cc([C@H](C)N)ccc1C(=O)O.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-6-5-8(7(2)11)3-4-9(6)10(12)13;/h3-5,7H,11H2,1-2H3,(H,12,13);1H/t7-;/m0./s1
InChIKeyJMIRJGMCTGRGQP-FJXQXJEOSA-N
XLogP2.13
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
4-(1-amino-2-oxopropyl)-2-methylbenzoic acid
CID 69415737
methyl 4-[(1R)-1-aminoethyl]-2-methylbenzoate
CID 124539705
4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid
CID 67395946
5-(1-aminoethyl)-2-chlorobenzoic acid
CID 55271591
4-(1-acetamidoethyl)-2-methylbenzoic acid
CID 66897656
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790
1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium
CID 131985959
(1R)-1-(3,4-dimethylphenyl)ethanamine
CID 7022091
2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
CID 123556870
4-[(1R)-1-aminoethyl]-2-methylphenol
CID 59272894
5-(1-aminoethyl)-2,4-dimethylbenzoic acid
CID 55296170

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride (CID 66868233) is 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride is Cc1cc([C@H](C)N)ccc1C(=O)O.Cl.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride?
The InChIKey is JMIRJGMCTGRGQP-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H13NO2.ClH/c1-6-5-8(7(2)11)3-4-9(6)10(12)13;/h3-5,7H,11H2,1-2H3,(H,12,13);1H/t7-;/m0./s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride?
4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride has a molecular weight of 215.68 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 66868233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).