methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate

C14H19ClN2O2 — CID 79459028

IUPACmethyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC1CCCC(N)C1
InChIInChI=1S/C14H19ClN2O2/c1-19-14(18)12-6-5-9(15)7-13(12)17-11-4-2-3-10(16)8-11/h5-7,10-11,17H,2-4,8,16H2,1H3
InChIKeyGSAOIYVXDCIGOF-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.81
Rot. Bonds3

About methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate

methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate (PubChem CID 79459028) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate
PubChem CID79459028
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Namemethyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC1CCCC(N)C1
InChIInChI=1S/C14H19ClN2O2/c1-19-14(18)12-6-5-9(15)7-13(12)17-11-4-2-3-10(16)8-11/h5-7,10-11,17H,2-4,8,16H2,1H3
InChIKeyGSAOIYVXDCIGOF-UHFFFAOYSA-N
XLogP2.81
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine
CID 79459416
methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
CID 79458856
methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63911640
1-N-(2,4-dichlorophenyl)cyclohexane-1,3-diamine
CID 79458145
methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
CID 79461119
methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate
CID 64733383
methyl 3-[(3-aminocyclopentyl)amino]-4-chlorobenzoate
CID 79462743
2-[(4-aminocyclohexyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 79730315
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
4-chloro-2-(cyclohexylamino)-N,N-dimethylbenzamide
CID 43737654
2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid
CID 63046093
methyl 4-chloro-2-(sulfamoylamino)benzoate
CID 112573367

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate?
The IUPAC name of methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate (CID 79459028) is methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1NC1CCCC(N)C1.
What is the InChIKey of methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate?
The InChIKey is GSAOIYVXDCIGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-19-14(18)12-6-5-9(15)7-13(12)17-11-4-2-3-10(16)8-11/h5-7,10-11,17H,2-4,8,16H2,1H3.
What are the key properties of methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate?
methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate has a molecular weight of 282.77 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate is sourced from PubChem (CID 79459028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).