methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate

C17H16N2O2 — CID 43714422

IUPACmethyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2cccc(C#N)c2)c1C
InChIInChI=1S/C17H16N2O2/c1-12-15(17(20)21-2)7-4-8-16(12)19-11-14-6-3-5-13(9-14)10-18/h3-9,19H,11H2,1-2H3
InChIKeyBUHBISGVJQUMDJ-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.27
Rot. Bonds4

About methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate

methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate (PubChem CID 43714422) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate
PubChem CID43714422
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2cccc(C#N)c2)c1C
InChIInChI=1S/C17H16N2O2/c1-12-15(17(20)21-2)7-4-8-16(12)19-11-14-6-3-5-13(9-14)10-18/h3-9,19H,11H2,1-2H3
InChIKeyBUHBISGVJQUMDJ-UHFFFAOYSA-N
XLogP3.27
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromo-2-methylanilino)methyl]benzonitrile
CID 103731134
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate
CID 63644529
methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate
CID 115975897
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
N-[(3-cyanophenyl)methyl]-2-(ethylamino)benzamide
CID 62314064
3-[(3-cyanophenyl)methylamino]-4-methoxybenzamide
CID 43735340
methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate (CID 43714422) is methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate is COC(=O)c1cccc(NCc2cccc(C#N)c2)c1C.
What is the InChIKey of methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate?
The InChIKey is BUHBISGVJQUMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12-15(17(20)21-2)7-4-8-16(12)19-11-14-6-3-5-13(9-14)10-18/h3-9,19H,11H2,1-2H3.
What are the key properties of methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate?
methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate has a molecular weight of 280.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate is sourced from PubChem (CID 43714422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).