5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile

C16H22N2O — CID 81396043

IUPAC5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN[C@H](C)C2CCCC2)cc1C#N
InChIInChI=1S/C16H22N2O/c1-12(14-5-3-4-6-14)18-11-13-7-8-16(19-2)15(9-13)10-17/h7-9,12,14,18H,3-6,11H2,1-2H3/t12-/m1/s1
InChIKeyHJRMPBLWSVOLNT-GFCCVEGCSA-N
MW258.36 g/mol
LogP3.24
Rot. Bonds5

About 5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile

5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile (PubChem CID 81396043) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile
PubChem CID81396043
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN[C@H](C)C2CCCC2)cc1C#N
InChIInChI=1S/C16H22N2O/c1-12(14-5-3-4-6-14)18-11-13-7-8-16(19-2)15(9-13)10-17/h7-9,12,14,18H,3-6,11H2,1-2H3/t12-/m1/s1
InChIKeyHJRMPBLWSVOLNT-GFCCVEGCSA-N
XLogP3.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-cyclopentylethylamino)methyl]-2-methoxybenzonitrile
CID 106787528
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 62633318
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine
CID 81391440
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxyphenol
CID 81396225
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]-2-methoxyphenol
CID 81391316
1-cyclopropyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 43400202
methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
CID 65341138
(1R)-1-cyclopentyl-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 81395158
(1S)-1-cyclopentyl-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 81385952
2-methoxy-5-[[(2-methylcyclopentyl)amino]methyl]benzonitrile
CID 65340963
2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904611
1-cyclohexyl-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 63477303

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile (CID 81396043) is 5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile is COc1ccc(CN[C@H](C)C2CCCC2)cc1C#N.
What is the InChIKey of 5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile?
The InChIKey is HJRMPBLWSVOLNT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12(14-5-3-4-6-14)18-11-13-7-8-16(19-2)15(9-13)10-17/h7-9,12,14,18H,3-6,11H2,1-2H3/t12-/m1/s1.
What are the key properties of 5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile?
5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile has a molecular weight of 258.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 81396043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).