methyl 2-amino-3-(cyclooctylamino)benzoate

C16H24N2O2 — CID 115544352

IUPACmethyl 2-amino-3-(cyclooctylamino)benzoate
SMILESCOC(=O)c1cccc(NC2CCCCCCC2)c1N
InChIInChI=1S/C16H24N2O2/c1-20-16(19)13-10-7-11-14(15(13)17)18-12-8-5-3-2-4-6-9-12/h7,10-12,18H,2-6,8-9,17H2,1H3
InChIKeyDDRPEWAFNLEPQV-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.58
Rot. Bonds3

About methyl 2-amino-3-(cyclooctylamino)benzoate

methyl 2-amino-3-(cyclooctylamino)benzoate (PubChem CID 115544352) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 2-amino-3-(cyclooctylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(cyclooctylamino)benzoate
PubChem CID115544352
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 2-amino-3-(cyclooctylamino)benzoate
SMILESCOC(=O)c1cccc(NC2CCCCCCC2)c1N
InChIInChI=1S/C16H24N2O2/c1-20-16(19)13-10-7-11-14(15(13)17)18-12-8-5-3-2-4-6-9-12/h7,10-12,18H,2-6,8-9,17H2,1H3
InChIKeyDDRPEWAFNLEPQV-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
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-3-cyclohexyloxybenzoate
CID 113333231
methyl 2-amino-3-(1-cyclopentylethylamino)benzoate
CID 113333032
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate
CID 115545871
methyl 2-(cyclopropylamino)benzoate
CID 83697867
ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 115544799
3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301
methyl 3-chloro-2-(cyclohexylamino)benzoate
CID 643290
methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
CID 83022552
ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate
CID 115545017
methyl 2-(cyclopentylamino)-5-methylbenzoate
CID 43679174
methyl 2-[(4-methylcycloheptyl)amino]benzoate
CID 65081177

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(cyclooctylamino)benzoate?
The IUPAC name of methyl 2-amino-3-(cyclooctylamino)benzoate (CID 115544352) is methyl 2-amino-3-(cyclooctylamino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(cyclooctylamino)benzoate?
The canonical SMILES for methyl 2-amino-3-(cyclooctylamino)benzoate is COC(=O)c1cccc(NC2CCCCCCC2)c1N.
What is the InChIKey of methyl 2-amino-3-(cyclooctylamino)benzoate?
The InChIKey is DDRPEWAFNLEPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-20-16(19)13-10-7-11-14(15(13)17)18-12-8-5-3-2-4-6-9-12/h7,10-12,18H,2-6,8-9,17H2,1H3.
What are the key properties of methyl 2-amino-3-(cyclooctylamino)benzoate?
methyl 2-amino-3-(cyclooctylamino)benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(cyclooctylamino)benzoate is sourced from PubChem (CID 115544352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).