trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol

C15H21Cl2NO — CID 69454668

IUPACtrans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol
SMILESCNC(C)[C@]1(c2ccc(Cl)c(Cl)c2)CCC[C@H](O)C1
InChIInChI=1S/C15H21Cl2NO/c1-10(18-2)15(7-3-4-12(19)9-15)11-5-6-13(16)14(17)8-11/h5-6,8,10,12,18-19H,3-4,7,9H2,1-2H3/t10?,12-,15-/m0/s1
InChIKeyNPFUNGHZZPHNJD-QKHYJBKJSA-N
MW302.25 g/mol
LogP3.77
Rot. Bonds3

About trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol

trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol (PubChem CID 69454668) has the molecular formula C15H21Cl2NO and a molecular weight of 302.25 g/mol. Its IUPAC name is trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol
PubChem CID69454668
Molecular FormulaC15H21Cl2NO
Molecular Weight302.25 g/mol
Exact Mass301.10
IUPAC Nametrans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol
SMILESCNC(C)[C@]1(c2ccc(Cl)c(Cl)c2)CCC[C@H](O)C1
InChIInChI=1S/C15H21Cl2NO/c1-10(18-2)15(7-3-4-12(19)9-15)11-5-6-13(16)14(17)8-11/h5-6,8,10,12,18-19H,3-4,7,9H2,1-2H3/t10?,12-,15-/m0/s1
InChIKeyNPFUNGHZZPHNJD-QKHYJBKJSA-N
XLogP3.77
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol (CID 69454668) is trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol is CNC(C)[C@]1(c2ccc(Cl)c(Cl)c2)CCC[C@H](O)C1.
What is the InChIKey of trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol?
The InChIKey is NPFUNGHZZPHNJD-QKHYJBKJSA-N. The full InChI is InChI=1S/C15H21Cl2NO/c1-10(18-2)15(7-3-4-12(19)9-15)11-5-6-13(16)14(17)8-11/h5-6,8,10,12,18-19H,3-4,7,9H2,1-2H3/t10?,12-,15-/m0/s1.
What are the key properties of trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol?
trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol has a molecular weight of 302.25 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 69454668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).