methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate

C17H26N2O2 — CID 104824398

IUPACmethyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN(C)C1CCCCCC1
InChIInChI=1S/C17H26N2O2/c1-19(14-9-5-3-4-6-10-14)12-13-8-7-11-15(18)16(13)17(20)21-2/h7-8,11,14H,3-6,9-10,12,18H2,1-2H3
InChIKeyKELWRFUSHKTJML-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.21
Rot. Bonds4

About methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate

methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate (PubChem CID 104824398) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
PubChem CID104824398
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN(C)C1CCCCCC1
InChIInChI=1S/C17H26N2O2/c1-19(14-9-5-3-4-6-10-14)12-13-8-7-11-15(18)16(13)17(20)21-2/h7-8,11,14H,3-6,9-10,12,18H2,1-2H3
InChIKeyKELWRFUSHKTJML-UHFFFAOYSA-N
XLogP3.21
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoate
CID 104824299
2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoic acid
CID 104824298
methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate
CID 104824404
methyl 2-amino-6-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoate
CID 102860229
methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 104824355
2-[[cyclopentyl(methyl)amino]methyl]aniline
CID 43266778
methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate
CID 104824308
methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 104824669
methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106914531
3-(2-aminophenyl)-N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]propanamide
CID 120612656
methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate
CID 104824380
methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate
CID 104824344

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate (CID 104824398) is methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate is COC(=O)c1c(N)cccc1CN(C)C1CCCCCC1.
What is the InChIKey of methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate?
The InChIKey is KELWRFUSHKTJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-19(14-9-5-3-4-6-10-14)12-13-8-7-11-15(18)16(13)17(20)21-2/h7-8,11,14H,3-6,9-10,12,18H2,1-2H3.
What are the key properties of methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate?
methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 104824398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).