methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate

C16H24N2O2 — CID 61305643

IUPACmethyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCCC(C)C2C)c(N)c1
InChIInChI=1S/C16H24N2O2/c1-10-5-4-6-14(11(10)2)18-15-8-7-12(9-13(15)17)16(19)20-3/h7-11,14,18H,4-6,17H2,1-3H3
InChIKeyZEIDBWOKEGMSBH-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.29
Rot. Bonds3

About methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate

methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate (PubChem CID 61305643) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate
PubChem CID61305643
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCCC(C)C2C)c(N)c1
InChIInChI=1S/C16H24N2O2/c1-10-5-4-6-14(11(10)2)18-15-8-7-12(9-13(15)17)16(19)20-3/h7-11,14,18H,4-6,17H2,1-3H3
InChIKeyZEIDBWOKEGMSBH-UHFFFAOYSA-N
XLogP3.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.29
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-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 64761027
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate
CID 82736514
3-amino-4-[(2-methylcyclopentyl)amino]benzamide
CID 63278285
1-N-(2,3-dimethylcyclohexyl)-4-fluorobenzene-1,2-diamine
CID 43115458
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 63510522
methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate
CID 61468296
methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate
CID 11923909
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
2-chloro-1-N-(2,3-dimethylcyclohexyl)benzene-1,4-diamine
CID 43115465
methyl 3-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]benzoate
CID 112770322

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate (CID 61305643) is methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate is COC(=O)c1ccc(NC2CCCC(C)C2C)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate?
The InChIKey is ZEIDBWOKEGMSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-10-5-4-6-14(11(10)2)18-15-8-7-12(9-13(15)17)16(19)20-3/h7-11,14,18H,4-6,17H2,1-3H3.
What are the key properties of methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate?
methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 61305643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).