3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine

C21H35ClN2 — CID 54240125

IUPAC3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine
SMILESCCCCC1CC(c2ccc(Cl)cc2)(N(C)C)CCC1N(C)CC
InChIInChI=1S/C21H35ClN2/c1-6-8-9-17-16-21(23(3)4,15-14-20(17)24(5)7-2)18-10-12-19(22)13-11-18/h10-13,17,20H,6-9,14-16H2,1-5H3
InChIKeyQPKSFZQXADKJDZ-UHFFFAOYSA-N
MW350.98 g/mol
LogP5.41
Rot. Bonds7

About 3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine

3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine (PubChem CID 54240125) has the molecular formula C21H35ClN2 and a molecular weight of 350.98 g/mol. Its IUPAC name is 3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine
PubChem CID54240125
Molecular FormulaC21H35ClN2
Molecular Weight350.98 g/mol
Exact Mass350.25
IUPAC Name3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine
SMILESCCCCC1CC(c2ccc(Cl)cc2)(N(C)C)CCC1N(C)CC
InChIInChI=1S/C21H35ClN2/c1-6-8-9-17-16-21(23(3)4,15-14-20(17)24(5)7-2)18-10-12-19(22)13-11-18/h10-13,17,20H,6-9,14-16H2,1-5H3
InChIKeyQPKSFZQXADKJDZ-UHFFFAOYSA-N
XLogP5.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.98
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine?
The IUPAC name of 3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine (CID 54240125) is 3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine?
The canonical SMILES for 3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine is CCCCC1CC(c2ccc(Cl)cc2)(N(C)C)CCC1N(C)CC.
What is the InChIKey of 3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine?
The InChIKey is QPKSFZQXADKJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClN2/c1-6-8-9-17-16-21(23(3)4,15-14-20(17)24(5)7-2)18-10-12-19(22)13-11-18/h10-13,17,20H,6-9,14-16H2,1-5H3.
What are the key properties of 3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine?
3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine has a molecular weight of 350.98 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(4-chlorophenyl)-4-N-ethyl-1-N,1-N,4-N-trimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 54240125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).