2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid

C15H20ClNO2 — CID 114101995

IUPAC2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid
SMILESCC1CCCC(Nc2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClNO2/c1-10-3-2-4-11(6-5-10)17-12-7-8-13(15(18)19)14(16)9-12/h7-11,17H,2-6H2,1H3,(H,18,19)
InChIKeyIYVYPPQTYDYHNE-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.42
Rot. Bonds3

About 2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid

2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid (PubChem CID 114101995) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid
PubChem CID114101995
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid
SMILESCC1CCCC(Nc2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClNO2/c1-10-3-2-4-11(6-5-10)17-12-7-8-13(15(18)19)14(16)9-12/h7-11,17H,2-6H2,1H3,(H,18,19)
InChIKeyIYVYPPQTYDYHNE-UHFFFAOYSA-N
XLogP4.42
TPSA49.33 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 ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541224
N-(3,4-dichlorophenyl)-4-methylcycloheptan-1-amine
CID 65080891
2-chloro-N-methyl-5-[(4-methylcycloheptyl)amino]benzamide
CID 65079977
2-chloro-4-[(3-methoxycyclopentyl)amino]benzoic acid
CID 114118376
2-chloro-5-(cyclohexylamino)benzoic acid
CID 43736277
2-chloro-4-(cyclopentylamino)benzamide
CID 43736418
2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid
CID 114131828
2-chloro-4-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548831
2-amino-5-[(4-methylcycloheptyl)amino]benzamide
CID 114101707
2-chloro-4-(oxolan-3-ylamino)benzoic acid
CID 80715849
N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine
CID 107572556
2-chloro-4-[[4-(methylamino)cyclohexyl]amino]benzamide
CID 79111094

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid (CID 114101995) is 2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid is CC1CCCC(Nc2ccc(C(=O)O)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid?
The InChIKey is IYVYPPQTYDYHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10-3-2-4-11(6-5-10)17-12-7-8-13(15(18)19)14(16)9-12/h7-11,17H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid?
2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid has a molecular weight of 281.78 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid is sourced from PubChem (CID 114101995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).