1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile

C17H22BrNO — CID 79136386

IUPAC1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(C(O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H22BrNO/c1-2-3-13-8-10-17(12-19,11-9-13)16(20)14-4-6-15(18)7-5-14/h4-7,13,16,20H,2-3,8-11H2,1H3
InChIKeyCRNKJRXFSNLEPM-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.98
Rot. Bonds4

About 1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile

1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile (PubChem CID 79136386) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile
PubChem CID79136386
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(C(O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H22BrNO/c1-2-3-13-8-10-17(12-19,11-9-13)16(20)14-4-6-15(18)7-5-14/h4-7,13,16,20H,2-3,8-11H2,1H3
InChIKeyCRNKJRXFSNLEPM-UHFFFAOYSA-N
XLogP4.98
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile (CID 79136386) is 1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)(C(O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile?
The InChIKey is CRNKJRXFSNLEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-2-3-13-8-10-17(12-19,11-9-13)16(20)14-4-6-15(18)7-5-14/h4-7,13,16,20H,2-3,8-11H2,1H3.
What are the key properties of 1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile?
1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile has a molecular weight of 336.27 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79136386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).