1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol

C16H24BrNO2 — CID 65116445

IUPAC1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNCC(O)c2cccc(Br)c2)CC1
InChIInChI=1S/C16H24BrNO2/c1-12-5-7-16(20,8-6-12)11-18-10-15(19)13-3-2-4-14(17)9-13/h2-4,9,12,15,18-20H,5-8,10-11H2,1H3
InChIKeyNXCYEVRKNRLMOW-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.01
Rot. Bonds5

About 1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol

1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol (PubChem CID 65116445) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol
PubChem CID65116445
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNCC(O)c2cccc(Br)c2)CC1
InChIInChI=1S/C16H24BrNO2/c1-12-5-7-16(20,8-6-12)11-18-10-15(19)13-3-2-4-14(17)9-13/h2-4,9,12,15,18-20H,5-8,10-11H2,1H3
InChIKeyNXCYEVRKNRLMOW-UHFFFAOYSA-N
XLogP3.01
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol
CID 65116017
1-[[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylcyclohexan-1-ol
CID 65115912
4-ethyl-1-[[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
CID 65118485
1-(3-bromophenyl)-2-[(4-ethylcyclohexyl)methylamino]ethanol
CID 63490472
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol
CID 64911419
[1-(aminomethyl)-4-methylcyclohexyl]-(3-bromophenyl)methanol
CID 79136010
1-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115701
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726
1-(3-bromophenyl)-2-[(2,2-dimethylcyclopentyl)amino]ethanol
CID 79860860
1-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65117845
1-(3-bromophenyl)-2-[(2,2-dimethylcyclohexyl)amino]ethanol
CID 79870628
1-(3-bromophenyl)-3-(4-methylpiperidin-1-yl)propan-1-ol
CID 55099232

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol (CID 65116445) is 1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CNCC(O)c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol?
The InChIKey is NXCYEVRKNRLMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-12-5-7-16(20,8-6-12)11-18-10-15(19)13-3-2-4-14(17)9-13/h2-4,9,12,15,18-20H,5-8,10-11H2,1H3.
What are the key properties of 1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol?
1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol has a molecular weight of 342.28 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 65116445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).