methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate

C15H18N2O2 — CID 62960921

IUPACmethyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCCC2C#N)cc1
InChIInChI=1S/C15H18N2O2/c1-19-15(18)12-7-5-11(6-8-12)10-17-14-4-2-3-13(14)9-16/h5-8,13-14,17H,2-4,10H2,1H3
InChIKeyNUSKNVVUUPUSDW-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.26
Rot. Bonds4

About methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate

methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate (PubChem CID 62960921) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate
PubChem CID62960921
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCCC2C#N)cc1
InChIInChI=1S/C15H18N2O2/c1-19-15(18)12-7-5-11(6-8-12)10-17-14-4-2-3-13(14)9-16/h5-8,13-14,17H,2-4,10H2,1H3
InChIKeyNUSKNVVUUPUSDW-UHFFFAOYSA-N
XLogP2.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-cyanocyclopentyl)amino]methyl]-N-methylbenzamide
CID 62961122
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile
CID 65021627
2-[(6-methyl-3-pyridinyl)methylamino]cyclopentane-1-carbonitrile
CID 62997457
2-[(3,4-dibromophenyl)methylamino]cyclopentane-1-carbonitrile
CID 113429756
2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile
CID 62743142
methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate
CID 80715814
methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate
CID 75516263
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]cyclopentane-1-carbonitrile
CID 62963122
methyl 4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzoate
CID 103656733

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate (CID 62960921) is methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC2CCCC2C#N)cc1.
What is the InChIKey of methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate?
The InChIKey is NUSKNVVUUPUSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-19-15(18)12-7-5-11(6-8-12)10-17-14-4-2-3-13(14)9-16/h5-8,13-14,17H,2-4,10H2,1H3.
What are the key properties of methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate?
methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate has a molecular weight of 258.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate is sourced from PubChem (CID 62960921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).