1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine

C21H35ClN2 — CID 54164676

IUPAC1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine
SMILESCCCN(CCC)C1(c2ccc(Cl)cc2)CCC(N(C)CC)CC1
InChIInChI=1S/C21H35ClN2/c1-5-16-24(17-6-2)21(18-8-10-19(22)11-9-18)14-12-20(13-15-21)23(4)7-3/h8-11,20H,5-7,12-17H2,1-4H3
InChIKeyOQUVPVMVQLUOIG-UHFFFAOYSA-N
MW350.98 g/mol
LogP5.55
Rot. Bonds8

About 1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine

1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine (PubChem CID 54164676) has the molecular formula C21H35ClN2 and a molecular weight of 350.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine
PubChem CID54164676
Molecular FormulaC21H35ClN2
Molecular Weight350.98 g/mol
Exact Mass350.25
IUPAC Name1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine
SMILESCCCN(CCC)C1(c2ccc(Cl)cc2)CCC(N(C)CC)CC1
InChIInChI=1S/C21H35ClN2/c1-5-16-24(17-6-2)21(18-8-10-19(22)11-9-18)14-12-20(13-15-21)23(4)7-3/h8-11,20H,5-7,12-17H2,1-4H3
InChIKeyOQUVPVMVQLUOIG-UHFFFAOYSA-N
XLogP5.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.98
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine?
The IUPAC name of 1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine (CID 54164676) is 1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine is CCCN(CCC)C1(c2ccc(Cl)cc2)CCC(N(C)CC)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine?
The InChIKey is OQUVPVMVQLUOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClN2/c1-5-16-24(17-6-2)21(18-8-10-19(22)11-9-18)14-12-20(13-15-21)23(4)7-3/h8-11,20H,5-7,12-17H2,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine?
1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine has a molecular weight of 350.98 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine is sourced from PubChem (CID 54164676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).