methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate

C16H22N2O2 — CID 115546150

IUPACmethyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCC2CC3CCC2C3)c1N
InChIInChI=1S/C16H22N2O2/c1-20-16(19)13-3-2-4-14(15(13)17)18-9-12-8-10-5-6-11(12)7-10/h2-4,10-12,18H,5-9,17H2,1H3
InChIKeyKIKZZANQHKLTCG-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate

methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate (PubChem CID 115546150) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate
PubChem CID115546150
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namemethyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCC2CC3CCC2C3)c1N
InChIInChI=1S/C16H22N2O2/c1-20-16(19)13-3-2-4-14(15(13)17)18-9-12-8-10-5-6-11(12)7-10/h2-4,10-12,18H,5-9,17H2,1H3
InChIKeyKIKZZANQHKLTCG-UHFFFAOYSA-N
XLogP2.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.90
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-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
CID 115545812
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylaniline
CID 79554012
methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate
CID 115546270
3-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbenzamide
CID 63687523
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-3-methylaniline
CID 114252026
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-tert-butylaniline
CID 79551827
methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate
CID 115545871
2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid
CID 63681993
methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
CID 113332567
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate
CID 114117474

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate?
The IUPAC name of methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate (CID 115546150) is methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate?
The canonical SMILES for methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate is COC(=O)c1cccc(NCC2CC3CCC2C3)c1N.
What is the InChIKey of methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate?
The InChIKey is KIKZZANQHKLTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-16(19)13-3-2-4-14(15(13)17)18-9-12-8-10-5-6-11(12)7-10/h2-4,10-12,18H,5-9,17H2,1H3.
What are the key properties of methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate?
methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate has a molecular weight of 274.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate is sourced from PubChem (CID 115546150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).