1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile

C16H21NO3 — CID 79131019

IUPAC1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
SMILESCOc1ccc(C(O)C2(C#N)CCC(C)C2)cc1OC
InChIInChI=1S/C16H21NO3/c1-11-6-7-16(9-11,10-17)15(18)12-4-5-13(19-2)14(8-12)20-3/h4-5,8,11,15,18H,6-7,9H2,1-3H3
InChIKeyPTBSEQQQZXPGOD-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.07
Rot. Bonds4

About 1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile

1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile (PubChem CID 79131019) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
PubChem CID79131019
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
SMILESCOc1ccc(C(O)C2(C#N)CCC(C)C2)cc1OC
InChIInChI=1S/C16H21NO3/c1-11-6-7-16(9-11,10-17)15(18)12-4-5-13(19-2)14(8-12)20-3/h4-5,8,11,15,18H,6-7,9H2,1-3H3
InChIKeyPTBSEQQQZXPGOD-UHFFFAOYSA-N
XLogP3.07
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 79136299
1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 83241735
1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79130229
1-[hydroxy-(4-methoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79129101
1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79125304
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136810
1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 79137005
1-[hydroxy-(2-methylphenyl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 79136969
1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
CID 79124724
4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 79136999
(3,4-dimethoxyphenyl)-(1-methoxycycloheptyl)methanol
CID 116755791
1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79124023

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile (CID 79131019) is 1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile is COc1ccc(C(O)C2(C#N)CCC(C)C2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
The InChIKey is PTBSEQQQZXPGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-6-7-16(9-11,10-17)15(18)12-4-5-13(19-2)14(8-12)20-3/h4-5,8,11,15,18H,6-7,9H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile has a molecular weight of 275.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 79131019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).