methyl 2-amino-5-(cycloheptylamino)benzoate

C15H22N2O2 — CID 61305877

IUPACmethyl 2-amino-5-(cycloheptylamino)benzoate
SMILESCOC(=O)c1cc(NC2CCCCCC2)ccc1N
InChIInChI=1S/C15H22N2O2/c1-19-15(18)13-10-12(8-9-14(13)16)17-11-6-4-2-3-5-7-11/h8-11,17H,2-7,16H2,1H3
InChIKeyLNOJTBZBXGUBII-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.19
Rot. Bonds3

About methyl 2-amino-5-(cycloheptylamino)benzoate

methyl 2-amino-5-(cycloheptylamino)benzoate (PubChem CID 61305877) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-amino-5-(cycloheptylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(cycloheptylamino)benzoate
PubChem CID61305877
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 2-amino-5-(cycloheptylamino)benzoate
SMILESCOC(=O)c1cc(NC2CCCCCC2)ccc1N
InChIInChI=1S/C15H22N2O2/c1-19-15(18)13-10-12(8-9-14(13)16)17-11-6-4-2-3-5-7-11/h8-11,17H,2-7,16H2,1H3
InChIKeyLNOJTBZBXGUBII-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
2-amino-5-(cyclooctylamino)benzoic acid
CID 60989029
methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677
methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate
CID 64731768
4-N-cyclohexyl-2-methylbenzene-1,4-diamine
CID 43436188
methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate
CID 114278245
4-N-cyclopentyl-2-methylbenzene-1,4-diamine
CID 43436194
4-N-cyclooctyl-2-methoxybenzene-1,4-diamine
CID 63672291
methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 61307614
2-amino-5-[(4-methylcycloheptyl)amino]benzamide
CID 114101707
1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene
CID 54246963
methyl 2-amino-5-[(1-methylcyclopentyl)amino]benzoate
CID 64688080

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(cycloheptylamino)benzoate?
The IUPAC name of methyl 2-amino-5-(cycloheptylamino)benzoate (CID 61305877) is methyl 2-amino-5-(cycloheptylamino)benzoate.
What is the SMILES notation for methyl 2-amino-5-(cycloheptylamino)benzoate?
The canonical SMILES for methyl 2-amino-5-(cycloheptylamino)benzoate is COC(=O)c1cc(NC2CCCCCC2)ccc1N.
What is the InChIKey of methyl 2-amino-5-(cycloheptylamino)benzoate?
The InChIKey is LNOJTBZBXGUBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-19-15(18)13-10-12(8-9-14(13)16)17-11-6-4-2-3-5-7-11/h8-11,17H,2-7,16H2,1H3.
What are the key properties of methyl 2-amino-5-(cycloheptylamino)benzoate?
methyl 2-amino-5-(cycloheptylamino)benzoate has a molecular weight of 262.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(cycloheptylamino)benzoate is sourced from PubChem (CID 61305877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).