1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine

C16H24Cl2N2 — CID 79074952

IUPAC1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine
SMILESCC1CCC(C(N)c2ccc(Cl)c(Cl)c2)(N(C)C)CC1
InChIInChI=1S/C16H24Cl2N2/c1-11-6-8-16(9-7-11,20(2)3)15(19)12-4-5-13(17)14(18)10-12/h4-5,10-11,15H,6-9,19H2,1-3H3
InChIKeyCTRDKWIMWBGEPM-UHFFFAOYSA-N
MW315.29 g/mol
LogP4.50
Rot. Bonds3

About 1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine

1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine (PubChem CID 79074952) has the molecular formula C16H24Cl2N2 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine
PubChem CID79074952
Molecular FormulaC16H24Cl2N2
Molecular Weight315.29 g/mol
Exact Mass314.13
IUPAC Name1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine
SMILESCC1CCC(C(N)c2ccc(Cl)c(Cl)c2)(N(C)C)CC1
InChIInChI=1S/C16H24Cl2N2/c1-11-6-8-16(9-7-11,20(2)3)15(19)12-4-5-13(17)14(18)10-12/h4-5,10-11,15H,6-9,19H2,1-3H3
InChIKeyCTRDKWIMWBGEPM-UHFFFAOYSA-N
XLogP4.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine?
The IUPAC name of 1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine (CID 79074952) is 1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine is CC1CCC(C(N)c2ccc(Cl)c(Cl)c2)(N(C)C)CC1.
What is the InChIKey of 1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine?
The InChIKey is CTRDKWIMWBGEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2N2/c1-11-6-8-16(9-7-11,20(2)3)15(19)12-4-5-13(17)14(18)10-12/h4-5,10-11,15H,6-9,19H2,1-3H3.
What are the key properties of 1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine?
1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine has a molecular weight of 315.29 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(3,4-dichlorophenyl)methyl]-N,N,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 79074952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).