trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol

C14H20ClNO — CID 58954807

IUPACtrans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol
SMILESCNC[C@@]1(c2cccc(Cl)c2)CCCC[C@H]1O
InChIInChI=1S/C14H20ClNO/c1-16-10-14(8-3-2-7-13(14)17)11-5-4-6-12(15)9-11/h4-6,9,13,16-17H,2-3,7-8,10H2,1H3/t13-,14-/m1/s1
InChIKeyPYTCFEPIINEEBY-ZIAGYGMSSA-N
MW253.77 g/mol
LogP2.73
Rot. Bonds3

About trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol

trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol (PubChem CID 58954807) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol
PubChem CID58954807
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Nametrans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol
SMILESCNC[C@@]1(c2cccc(Cl)c2)CCCC[C@H]1O
InChIInChI=1S/C14H20ClNO/c1-16-10-14(8-3-2-7-13(14)17)11-5-4-6-12(15)9-11/h4-6,9,13,16-17H,2-3,7-8,10H2,1H3/t13-,14-/m1/s1
InChIKeyPYTCFEPIINEEBY-ZIAGYGMSSA-N
XLogP2.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol
CID 58954975
N-[[1-(3-chlorophenyl)-2-methylcyclopentyl]methyl]ethanamine
CID 79679172
trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
CID 68674879
trans-(1S,2R)-2-(methylaminomethyl)-2-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 58954817
trans-(1R,2S)-2-(methylaminomethyl)-2-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 58954834
1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine
CID 158997057
1-[1-[(3-chlorophenyl)methyl]cyclopentyl]-N-methylmethanamine
CID 62726411
1-chloro-3-(1,2-diethylcyclobutyl)benzene
CID 90203706
N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-4-(methylamino)butanamide
CID 119749852
N-[1-(3-chlorophenyl)cyclopropyl]cyclopentanamine
CID 115901876
trans-(1S,2R)-2-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 58954805
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-cyclopentyl-2-methylguanidine
CID 111771280

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol?
The IUPAC name of trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol (CID 58954807) is trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol is CNC[C@@]1(c2cccc(Cl)c2)CCCC[C@H]1O.
What is the InChIKey of trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol?
The InChIKey is PYTCFEPIINEEBY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-16-10-14(8-3-2-7-13(14)17)11-5-4-6-12(15)9-11/h4-6,9,13,16-17H,2-3,7-8,10H2,1H3/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol?
trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol has a molecular weight of 253.77 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol is sourced from PubChem (CID 58954807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).