methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate

C15H22N2O2 — CID 55250036

IUPACmethyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)CC2CCCC2)c(N)c1
InChIInChI=1S/C15H22N2O2/c1-17(10-11-5-3-4-6-11)14-8-7-12(9-13(14)16)15(18)19-2/h7-9,11H,3-6,10,16H2,1-2H3
InChIKeyFGQRDCOJDCVEFL-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.68
Rot. Bonds4

About methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate

methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate (PubChem CID 55250036) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate
PubChem CID55250036
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)CC2CCCC2)c(N)c1
InChIInChI=1S/C15H22N2O2/c1-17(10-11-5-3-4-6-11)14-8-7-12(9-13(14)16)15(18)19-2/h7-9,11H,3-6,10,16H2,1-2H3
InChIKeyFGQRDCOJDCVEFL-UHFFFAOYSA-N
XLogP2.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.68
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 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate
CID 79312975
methyl 2-amino-5-[cyclohexylmethyl(methyl)amino]benzoate
CID 63423207
methyl 3-amino-4-(cyclobutylmethoxy)benzoate
CID 65459005
methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate
CID 102868394
3-amino-N-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzamide
CID 82991957
ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate
CID 82785823
3-amino-N-(cyclohexylmethyl)-4-(dimethylamino)benzamide
CID 61094001
1-N-(cyclohexylmethyl)-4-iodo-1-N-methylbenzene-1,2-diamine
CID 66063936
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
3-amino-4-[cyclohexylmethyl(methyl)amino]benzenesulfonamide
CID 61444804
methyl 4-amino-3-[cyclopropylmethyl(ethyl)amino]benzoate
CID 82796178
methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate
CID 65488129

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate (CID 55250036) is methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate is COC(=O)c1ccc(N(C)CC2CCCC2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate?
The InChIKey is FGQRDCOJDCVEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-17(10-11-5-3-4-6-11)14-8-7-12(9-13(14)16)15(18)19-2/h7-9,11H,3-6,10,16H2,1-2H3.
What are the key properties of methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate?
methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate has a molecular weight of 262.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate is sourced from PubChem (CID 55250036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).