trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol

C13H18BrNO — CID 107633800

IUPACtrans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol
SMILESCc1c(Br)cccc1N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C13H18BrNO/c1-9-10(14)5-4-7-11(9)15-12-6-2-3-8-13(12)16/h4-5,7,12-13,15-16H,2-3,6,8H2,1H3/t12-,13-/m1/s1
InChIKeyNOXQPBQUOVBLRG-CHWSQXEVSA-N
MW284.20 g/mol
LogP3.47
Rot. Bonds2

About trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol

trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol (PubChem CID 107633800) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol
PubChem CID107633800
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Nametrans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol
SMILESCc1c(Br)cccc1N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C13H18BrNO/c1-9-10(14)5-4-7-11(9)15-12-6-2-3-8-13(12)16/h4-5,7,12-13,15-16H,2-3,6,8H2,1H3/t12-,13-/m1/s1
InChIKeyNOXQPBQUOVBLRG-CHWSQXEVSA-N
XLogP3.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine
CID 107629947
2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide
CID 114882664
N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 103892794
2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile
CID 107804318
N-(3-bromo-2-methylphenyl)cyclopentanecarboxamide
CID 103639120
2-(naphthalen-1-ylamino)cycloheptan-1-ol
CID 60897825
trans-(1S,2S)-2-[2-(dimethylamino)anilino]cyclohexan-1-ol
CID 106759729
trans-(1S,2S)-2-(2-ethylanilino)cyclohexan-1-ol
CID 102730945
2-(2-propan-2-ylanilino)cyclohexan-1-ol
CID 60885259
1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111636925
3-bromo-2-methyl-N-(3-methylcyclopentyl)aniline
CID 107629941
trans-(1R,2R)-2-(5-bromo-2-methylanilino)cyclopentan-1-ol
CID 102733136

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol (CID 107633800) is trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol is Cc1c(Br)cccc1N[C@@H]1CCCC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol?
The InChIKey is NOXQPBQUOVBLRG-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9-10(14)5-4-7-11(9)15-12-6-2-3-8-13(12)16/h4-5,7,12-13,15-16H,2-3,6,8H2,1H3/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol?
trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol has a molecular weight of 284.20 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol is sourced from PubChem (CID 107633800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).