methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate

C17H20N2O2 — CID 91649513

IUPACmethyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate
SMILESCOC(=O)c1cccc(NCCCc2ccc(C)nc2)c1
InChIInChI=1S/C17H20N2O2/c1-13-8-9-14(12-19-13)5-4-10-18-16-7-3-6-15(11-16)17(20)21-2/h3,6-9,11-12,18H,4-5,10H2,1-2H3
InChIKeyBCIPYUMIJFJFCM-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate

methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate (PubChem CID 91649513) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate
PubChem CID91649513
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate
SMILESCOC(=O)c1cccc(NCCCc2ccc(C)nc2)c1
InChIInChI=1S/C17H20N2O2/c1-13-8-9-14(12-19-13)5-4-10-18-16-7-3-6-15(11-16)17(20)21-2/h3,6-9,11-12,18H,4-5,10H2,1-2H3
InChIKeyBCIPYUMIJFJFCM-UHFFFAOYSA-N
XLogP3.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-phenoxypropylamino)benzoate
CID 82096562
methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112924455
N-methyl-3-[(6-methyl-3-pyridinyl)methylamino]benzamide
CID 104756566
N,N-dimethyl-3-[(6-methyl-3-pyridinyl)methylamino]benzamide
CID 104756583
methyl 3-(pyrimidin-5-ylmethylamino)benzoate
CID 62758580
methyl 3-[(4-amino-3-methylbutyl)amino]benzoate
CID 114987360
methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate
CID 109030650
tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate
CID 68952622
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate
CID 109124556
methyl 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112874335

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate?
The IUPAC name of methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate (CID 91649513) is methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate?
The canonical SMILES for methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate is COC(=O)c1cccc(NCCCc2ccc(C)nc2)c1.
What is the InChIKey of methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate?
The InChIKey is BCIPYUMIJFJFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-13-8-9-14(12-19-13)5-4-10-18-16-7-3-6-15(11-16)17(20)21-2/h3,6-9,11-12,18H,4-5,10H2,1-2H3.
What are the key properties of methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate?
methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate has a molecular weight of 284.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate is sourced from PubChem (CID 91649513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).