1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol

C22H28BrNO2 — CID 10112718

IUPAC1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
SMILESCN(C)CC1CC(OCc2ccccc2)CCC1(O)c1cccc(Br)c1
InChIInChI=1S/C22H28BrNO2/c1-24(2)15-19-14-21(26-16-17-7-4-3-5-8-17)11-12-22(19,25)18-9-6-10-20(23)13-18/h3-10,13,19,21,25H,11-12,14-16H2,1-2H3
InChIKeyRNRJQDAKKXEGKG-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.58
Rot. Bonds6

About 1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol

1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol (PubChem CID 10112718) has the molecular formula C22H28BrNO2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
PubChem CID10112718
Molecular FormulaC22H28BrNO2
Molecular Weight418.38 g/mol
Exact Mass417.13
IUPAC Name1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
SMILESCN(C)CC1CC(OCc2ccccc2)CCC1(O)c1cccc(Br)c1
InChIInChI=1S/C22H28BrNO2/c1-24(2)15-19-14-21(26-16-17-7-4-3-5-8-17)11-12-22(19,25)18-9-6-10-20(23)13-18/h3-10,13,19,21,25H,11-12,14-16H2,1-2H3
InChIKeyRNRJQDAKKXEGKG-UHFFFAOYSA-N
XLogP4.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol?
The IUPAC name of 1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol (CID 10112718) is 1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol.
What is the SMILES notation for 1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol?
The canonical SMILES for 1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol is CN(C)CC1CC(OCc2ccccc2)CCC1(O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol?
The InChIKey is RNRJQDAKKXEGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO2/c1-24(2)15-19-14-21(26-16-17-7-4-3-5-8-17)11-12-22(19,25)18-9-6-10-20(23)13-18/h3-10,13,19,21,25H,11-12,14-16H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol?
1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol has a molecular weight of 418.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol is sourced from PubChem (CID 10112718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).