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

C30H42Cl4N2 — CID 158997057

IUPAC1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine
SMILESCNC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1C.CNC[C@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@@H]1C
InChIInChI=1S/2C15H21Cl2N/c2*1-11-5-3-4-8-15(11,10-18-2)12-6-7-13(16)14(17)9-12/h2*6-7,9,11,18H,3-5,8,10H2,1-2H3/t2*11-,15+/m10/s1
InChIKeyJQWCHFFASLEAGQ-IOORBXIBSA-N
MW572.49 g/mol
LogP9.32
Rot. Bonds6

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

1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine (PubChem CID 158997057) has the molecular formula C30H42Cl4N2 and a molecular weight of 572.49 g/mol. Its IUPAC name is 1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine
PubChem CID158997057
Molecular FormulaC30H42Cl4N2
Molecular Weight572.49 g/mol
Exact Mass570.21
IUPAC Name1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine
SMILESCNC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1C.CNC[C@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@@H]1C
InChIInChI=1S/2C15H21Cl2N/c2*1-11-5-3-4-8-15(11,10-18-2)12-6-7-13(16)14(17)9-12/h2*6-7,9,11,18H,3-5,8,10H2,1-2H3/t2*11-,15+/m10/s1
InChIKeyJQWCHFFASLEAGQ-IOORBXIBSA-N
XLogP9.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.49
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine (CID 158997057) is 1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine is CNC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1C.CNC[C@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@@H]1C.
What is the InChIKey of 1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine?
The InChIKey is JQWCHFFASLEAGQ-IOORBXIBSA-N. The full InChI is InChI=1S/2C15H21Cl2N/c2*1-11-5-3-4-8-15(11,10-18-2)12-6-7-13(16)14(17)9-12/h2*6-7,9,11,18H,3-5,8,10H2,1-2H3/t2*11-,15+/m10/s1.
What are the key properties of 1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine?
1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine has a molecular weight of 572.49 g/mol, XLogP of 9.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 158997057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).