2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane

C40H55Cl6N3O3 — CID 159871418

IUPAC2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane
SMILESC.NCC1CCCCC1(O)c1ccc(Cl)c(Cl)c1.NC[C@@H]1CCCC[C@@]1(O)c1ccc(Cl)c(Cl)c1.NC[C@H]1CCCC[C@]1(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/3C13H17Cl2NO.CH4/c3*14-11-5-4-9(7-12(11)15)13(17)6-2-1-3-10(13)8-16;/h3*4-5,7,10,17H,1-3,6,8,16H2;1H4/t2*10-,13+;;/m10../s1
InChIKeyNSJYBABYJMNYPX-DDGZONMISA-N
MW838.62 g/mol
LogP10.63
Rot. Bonds6

About 2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane

2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane (PubChem CID 159871418) has the molecular formula C40H55Cl6N3O3 and a molecular weight of 838.62 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane.

Molecular Properties

Compound Name2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane
PubChem CID159871418
Molecular FormulaC40H55Cl6N3O3
Molecular Weight838.62 g/mol
Exact Mass835.24
IUPAC Name2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane
SMILESC.NCC1CCCCC1(O)c1ccc(Cl)c(Cl)c1.NC[C@@H]1CCCC[C@@]1(O)c1ccc(Cl)c(Cl)c1.NC[C@H]1CCCC[C@]1(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/3C13H17Cl2NO.CH4/c3*14-11-5-4-9(7-12(11)15)13(17)6-2-1-3-10(13)8-16;/h3*4-5,7,10,17H,1-3,6,8,16H2;1H4/t2*10-,13+;;/m10../s1
InChIKeyNSJYBABYJMNYPX-DDGZONMISA-N
XLogP10.63
TPSA138.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.62
LogP ≤ 510.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane?
The IUPAC name of 2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane (CID 159871418) is 2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane.
What is the SMILES notation for 2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane?
The canonical SMILES for 2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane is C.NCC1CCCCC1(O)c1ccc(Cl)c(Cl)c1.NC[C@@H]1CCCC[C@@]1(O)c1ccc(Cl)c(Cl)c1.NC[C@H]1CCCC[C@]1(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane?
The InChIKey is NSJYBABYJMNYPX-DDGZONMISA-N. The full InChI is InChI=1S/3C13H17Cl2NO.CH4/c3*14-11-5-4-9(7-12(11)15)13(17)6-2-1-3-10(13)8-16;/h3*4-5,7,10,17H,1-3,6,8,16H2;1H4/t2*10-,13+;;/m10../s1.
What are the key properties of 2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane?
2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane has a molecular weight of 838.62 g/mol, XLogP of 10.63, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane is sourced from PubChem (CID 159871418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).