trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol

C13H17Cl2NO — CID 58954899

IUPACtrans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol
SMILESNC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1O
InChIInChI=1S/C13H17Cl2NO/c14-10-5-4-9(7-11(10)15)13(8-16)6-2-1-3-12(13)17/h4-5,7,12,17H,1-3,6,8,16H2/t12-,13-/m1/s1
InChIKeyDZUCJYWAUHLCOW-CHWSQXEVSA-N
MW274.19 g/mol
LogP3.12
Rot. Bonds2

About trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol

trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol (PubChem CID 58954899) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol
PubChem CID58954899
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Nametrans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol
SMILESNC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1O
InChIInChI=1S/C13H17Cl2NO/c14-10-5-4-9(7-11(10)15)13(8-16)6-2-1-3-12(13)17/h4-5,7,12,17H,1-3,6,8,16H2/t12-,13-/m1/s1
InChIKeyDZUCJYWAUHLCOW-CHWSQXEVSA-N
XLogP3.12
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

alpha-(Aminomethyl)-3,4-dichlorobenzenemethanol
CID 19349
Threo-3,4-dichlororitalinol hydrochloride
CID 16719669
2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol
CID 29938807
3-(3,4-Dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol
CID 58954830
4-(Aminomethyl)-4-(3,4-dichlorophenyl)-1-methylcyclohexan-1-ol
CID 58954945
2-[(3R)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol
CID 68653619
2-Amino-1-(3,4-dichlorophenyl)ethan-1-olato(2-)--hydrogen chlorido(2-) (1/1)
CID 19348
(2R)-2-(3,4-dichlorophenyl)-2-[(2R)-piperidin-2-yl]ethanol;hydrochloride
CID 16719763
2-(4-Chloro-3-fluorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol
CID 68673525
4-(Aminomethyl)-4-(3,4-dichlorophenyl)cyclohexanol
CID 24730055
4-(3,4-Dichlorophenyl)-4-[(dimethylamino)methyl]cyclohexan-1-ol
CID 45026961
3-Aminomethyl-3-(3,4-dichloro-phenyl)-1-methyl-cyclohexanol
CID 58954803

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol?
The IUPAC name of trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol (CID 58954899) is trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol is NC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1O.
What is the InChIKey of trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol?
The InChIKey is DZUCJYWAUHLCOW-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c14-10-5-4-9(7-11(10)15)13(8-16)6-2-1-3-12(13)17/h4-5,7,12,17H,1-3,6,8,16H2/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol?
trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol has a molecular weight of 274.19 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol is sourced from PubChem (CID 58954899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).