methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate

C15H22N2O2 — CID 82785054

IUPACmethyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC2CCCC(C)C2)c1
InChIInChI=1S/C15H22N2O2/c1-10-4-3-5-12(8-10)17-14-9-11(15(18)19-2)6-7-13(14)16/h6-7,9-10,12,17H,3-5,8,16H2,1-2H3
InChIKeyCYHZOFBJPZLSKJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.05
Rot. Bonds3

About methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate

methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate (PubChem CID 82785054) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate
PubChem CID82785054
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC2CCCC(C)C2)c1
InChIInChI=1S/C15H22N2O2/c1-10-4-3-5-12(8-10)17-14-9-11(15(18)19-2)6-7-13(14)16/h6-7,9-10,12,17H,3-5,8,16H2,1-2H3
InChIKeyCYHZOFBJPZLSKJ-UHFFFAOYSA-N
XLogP3.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
4-amino-3-[(3-methylcyclohexyl)amino]benzenesulfonamide
CID 82907463
methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate
CID 64596018
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
CID 82795806
methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43731418
methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate
CID 64752950
4-chloro-N,N-dimethyl-3-[(3-methylcyclohexyl)amino]benzamide
CID 43738737
3-amino-4-methoxy-N-[(1R,3S)-3-methylcyclohexyl]benzamide
CID 28690073
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl 3-[(3-aminocyclopentyl)amino]-4-chlorobenzoate
CID 79462743

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate (CID 82785054) is methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate is COC(=O)c1ccc(N)c(NC2CCCC(C)C2)c1.
What is the InChIKey of methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate?
The InChIKey is CYHZOFBJPZLSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10-4-3-5-12(8-10)17-14-9-11(15(18)19-2)6-7-13(14)16/h6-7,9-10,12,17H,3-5,8,16H2,1-2H3.
What are the key properties of methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate?
methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate has a molecular weight of 262.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate is sourced from PubChem (CID 82785054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).