1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine

C16H23Cl2N — CID 58954957

IUPAC1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine
SMILESC[C@H]1CCCC[C@]1(CN(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2N/c1-12-6-4-5-9-16(12,11-19(2)3)13-7-8-14(17)15(18)10-13/h7-8,10,12H,4-6,9,11H2,1-3H3/t12-,16+/m0/s1
InChIKeyJRSCRGBLGQCTQY-BLLLJJGKSA-N
MW300.27 g/mol
LogP5.00
Rot. Bonds3

About 1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine

1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine (PubChem CID 58954957) has the molecular formula C16H23Cl2N and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine
PubChem CID58954957
Molecular FormulaC16H23Cl2N
Molecular Weight300.27 g/mol
Exact Mass299.12
IUPAC Name1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine
SMILESC[C@H]1CCCC[C@]1(CN(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2N/c1-12-6-4-5-9-16(12,11-19(2)3)13-7-8-14(17)15(18)10-13/h7-8,10,12H,4-6,9,11H2,1-3H3/t12-,16+/m0/s1
InChIKeyJRSCRGBLGQCTQY-BLLLJJGKSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine (CID 58954957) is 1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine is C[C@H]1CCCC[C@]1(CN(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine?
The InChIKey is JRSCRGBLGQCTQY-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H23Cl2N/c1-12-6-4-5-9-16(12,11-19(2)3)13-7-8-14(17)15(18)10-13/h7-8,10,12H,4-6,9,11H2,1-3H3/t12-,16+/m0/s1.
What are the key properties of 1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine?
1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine has a molecular weight of 300.27 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58954957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).