[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride

C28H40Cl6N2 — CID 161074997

IUPAC[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride
SMILESC[C@@H]1CCCC[C@@]1(CN)c1ccc(Cl)c(Cl)c1.C[C@H]1CCCC[C@]1(CN)c1ccc(Cl)c(Cl)c1.Cl.Cl
InChIInChI=1S/2C14H19Cl2N.2ClH/c2*1-10-4-2-3-7-14(10,9-17)11-5-6-12(15)13(16)8-11;;/h2*5-6,8,10H,2-4,7,9,17H2,1H3;2*1H/t2*10-,14+;;/m10../s1
InChIKeyVYNMLDTYYNPLMW-MRFKMARBSA-N
MW617.36 g/mol
LogP9.64
Rot. Bonds4

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

[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride (PubChem CID 161074997) has the molecular formula C28H40Cl6N2 and a molecular weight of 617.36 g/mol. Its IUPAC name is [(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride
PubChem CID161074997
Molecular FormulaC28H40Cl6N2
Molecular Weight617.36 g/mol
Exact Mass614.13
IUPAC Name[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride
SMILESC[C@@H]1CCCC[C@@]1(CN)c1ccc(Cl)c(Cl)c1.C[C@H]1CCCC[C@]1(CN)c1ccc(Cl)c(Cl)c1.Cl.Cl
InChIInChI=1S/2C14H19Cl2N.2ClH/c2*1-10-4-2-3-7-14(10,9-17)11-5-6-12(15)13(16)8-11;;/h2*5-6,8,10H,2-4,7,9,17H2,1H3;2*1H/t2*10-,14+;;/m10../s1
InChIKeyVYNMLDTYYNPLMW-MRFKMARBSA-N
XLogP9.64
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.36
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride?
The IUPAC name of [(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride (CID 161074997) is [(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride.
What is the SMILES notation for [(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride?
The canonical SMILES for [(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride is C[C@@H]1CCCC[C@@]1(CN)c1ccc(Cl)c(Cl)c1.C[C@H]1CCCC[C@]1(CN)c1ccc(Cl)c(Cl)c1.Cl.Cl.
What is the InChIKey of [(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride?
The InChIKey is VYNMLDTYYNPLMW-MRFKMARBSA-N. The full InChI is InChI=1S/2C14H19Cl2N.2ClH/c2*1-10-4-2-3-7-14(10,9-17)11-5-6-12(15)13(16)8-11;;/h2*5-6,8,10H,2-4,7,9,17H2,1H3;2*1H/t2*10-,14+;;/m10../s1.
What are the key properties of [(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride?
[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride has a molecular weight of 617.36 g/mol, XLogP of 9.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride is sourced from PubChem (CID 161074997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).