1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile

C18H25NO2 — CID 79124056

IUPAC1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile
SMILESCCCOc1cccc(C(O)C2(C#N)CCCCCC2)c1
InChIInChI=1S/C18H25NO2/c1-2-12-21-16-9-7-8-15(13-16)17(20)18(14-19)10-5-3-4-6-11-18/h7-9,13,17,20H,2-6,10-12H2,1H3
InChIKeyFRAYJVPLCZOSGA-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.37
Rot. Bonds5

About 1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile

1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile (PubChem CID 79124056) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile
PubChem CID79124056
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile
SMILESCCCOc1cccc(C(O)C2(C#N)CCCCCC2)c1
InChIInChI=1S/C18H25NO2/c1-2-12-21-16-9-7-8-15(13-16)17(20)18(14-19)10-5-3-4-6-11-18/h7-9,13,17,20H,2-6,10-12H2,1H3
InChIKeyFRAYJVPLCZOSGA-UHFFFAOYSA-N
XLogP4.37
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79124055
1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
CID 79136710
1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136424
1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79124023
1-[(4-ethoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79130086
1-[(3-propoxyphenoxy)methyl]cyclohexan-1-ol
CID 69097328
1-[(3-propoxyphenoxy)methyl]cyclopentan-1-ol
CID 69097510
1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79124042
1-[hydroxy(naphthalen-2-yl)methyl]cyclopentane-1-carbonitrile
CID 79136807
3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile
CID 103715719
1-[hydroxy(pyridin-3-yl)methyl]cyclooctane-1-carbonitrile
CID 80604094
2-(3-butoxyphenyl)-2-hydroxyacetonitrile
CID 162514765

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile (CID 79124056) is 1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile is CCCOc1cccc(C(O)C2(C#N)CCCCCC2)c1.
What is the InChIKey of 1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile?
The InChIKey is FRAYJVPLCZOSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-12-21-16-9-7-8-15(13-16)17(20)18(14-19)10-5-3-4-6-11-18/h7-9,13,17,20H,2-6,10-12H2,1H3.
What are the key properties of 1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile?
1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile has a molecular weight of 287.40 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 79124056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).