2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid

C15H20ClNO2 — CID 117452709

IUPAC2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid
SMILESCC1CCC(c2ccc(C(N)C(=O)O)cc2Cl)CC1
InChIInChI=1S/C15H20ClNO2/c1-9-2-4-10(5-3-9)12-7-6-11(8-13(12)16)14(17)15(18)19/h6-10,14H,2-5,17H2,1H3,(H,18,19)
InChIKeyPYIAFWNJQUELKJ-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.72
Rot. Bonds3

About 2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid

2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid (PubChem CID 117452709) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid
PubChem CID117452709
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid
SMILESCC1CCC(c2ccc(C(N)C(=O)O)cc2Cl)CC1
InChIInChI=1S/C15H20ClNO2/c1-9-2-4-10(5-3-9)12-7-6-11(8-13(12)16)14(17)15(18)19/h6-10,14H,2-5,17H2,1H3,(H,18,19)
InChIKeyPYIAFWNJQUELKJ-UHFFFAOYSA-N
XLogP3.72
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-2-(3-chloro-4-methylphenyl)acetic acid
CID 130742447
(2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid
CID 11401421
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117458481
3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid
CID 117456082
2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid
CID 54488242
2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid
CID 117429830
2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid
CID 117481892
2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid
CID 117322520
2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117387283
1-[3-chloro-4-(4-methylcyclohexyl)phenyl]propan-2-ol
CID 117420897
3-(3-chloro-4-cyclohexylphenyl)butanoic acid
CID 21450402
5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid
CID 66512999

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid?
The IUPAC name of 2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid (CID 117452709) is 2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid is CC1CCC(c2ccc(C(N)C(=O)O)cc2Cl)CC1.
What is the InChIKey of 2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid?
The InChIKey is PYIAFWNJQUELKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-9-2-4-10(5-3-9)12-7-6-11(8-13(12)16)14(17)15(18)19/h6-10,14H,2-5,17H2,1H3,(H,18,19).
What are the key properties of 2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid?
2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid has a molecular weight of 281.78 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid is sourced from PubChem (CID 117452709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).