N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine

C16H23Cl2N — CID 53317143

IUPACN-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine
SMILESCCN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIInChI=1S/C16H23Cl2N/c1-3-19(2)12-16(9-5-4-6-10-16)13-7-8-14(17)15(18)11-13/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyZZRHLICOWQQNJL-UHFFFAOYSA-N
MW300.27 g/mol
LogP5.15
Rot. Bonds4

About N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine

N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine (PubChem CID 53317143) has the molecular formula C16H23Cl2N and a molecular weight of 300.27 g/mol. Its IUPAC name is N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine
PubChem CID53317143
Molecular FormulaC16H23Cl2N
Molecular Weight300.27 g/mol
Exact Mass299.12
IUPAC NameN-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine
SMILESCCN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIInChI=1S/C16H23Cl2N/c1-3-19(2)12-16(9-5-4-6-10-16)13-7-8-14(17)15(18)11-13/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyZZRHLICOWQQNJL-UHFFFAOYSA-N
XLogP5.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.27
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine?
The IUPAC name of N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine (CID 53317143) is N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine.
What is the SMILES notation for N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine?
The canonical SMILES for N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine is CCN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1.
What is the InChIKey of N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine?
The InChIKey is ZZRHLICOWQQNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N/c1-3-19(2)12-16(9-5-4-6-10-16)13-7-8-14(17)15(18)11-13/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine?
N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine has a molecular weight of 300.27 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]-N-methylethanamine is sourced from PubChem (CID 53317143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).