1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride

C20H31BrClNO — CID 11596858

IUPAC1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride
SMILESCl.OC1(C(CNC2CCCCC2)c2cccc(Br)c2)CCCCC1
InChIInChI=1S/C20H30BrNO.ClH/c21-17-9-7-8-16(14-17)19(20(23)12-5-2-6-13-20)15-22-18-10-3-1-4-11-18;/h7-9,14,18-19,22-23H,1-6,10-13,15H2;1H
InChIKeyCBKUEJQKYWWJIR-UHFFFAOYSA-N
MW416.83 g/mol
LogP5.57
Rot. Bonds5

About 1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride

1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride (PubChem CID 11596858) has the molecular formula C20H31BrClNO and a molecular weight of 416.83 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride
PubChem CID11596858
Molecular FormulaC20H31BrClNO
Molecular Weight416.83 g/mol
Exact Mass415.13
IUPAC Name1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride
SMILESCl.OC1(C(CNC2CCCCC2)c2cccc(Br)c2)CCCCC1
InChIInChI=1S/C20H30BrNO.ClH/c21-17-9-7-8-16(14-17)19(20(23)12-5-2-6-13-20)15-22-18-10-3-1-4-11-18;/h7-9,14,18-19,22-23H,1-6,10-13,15H2;1H
InChIKeyCBKUEJQKYWWJIR-UHFFFAOYSA-N
XLogP5.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.83
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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[1-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride?
The IUPAC name of 1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride (CID 11596858) is 1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for 1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride?
The canonical SMILES for 1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride is Cl.OC1(C(CNC2CCCCC2)c2cccc(Br)c2)CCCCC1.
What is the InChIKey of 1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride?
The InChIKey is CBKUEJQKYWWJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO.ClH/c21-17-9-7-8-16(14-17)19(20(23)12-5-2-6-13-20)15-22-18-10-3-1-4-11-18;/h7-9,14,18-19,22-23H,1-6,10-13,15H2;1H.
What are the key properties of 1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride?
1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride has a molecular weight of 416.83 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-2-(cyclohexylamino)ethyl]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 11596858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).