1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine

C18H27ClN2 — CID 15586322

IUPAC1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine
SMILESC=CCN(C)C1CCC(c2ccc(Cl)cc2)(N(C)C)CC1
InChIInChI=1S/C18H27ClN2/c1-5-14-21(4)17-10-12-18(13-11-17,20(2)3)15-6-8-16(19)9-7-15/h5-9,17H,1,10-14H2,2-4H3
InChIKeyHNKUKJDTKAJKBH-UHFFFAOYSA-N
MW306.88 g/mol
LogP4.16
Rot. Bonds5

About 1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine

1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine (PubChem CID 15586322) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine
PubChem CID15586322
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC Name1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine
SMILESC=CCN(C)C1CCC(c2ccc(Cl)cc2)(N(C)C)CC1
InChIInChI=1S/C18H27ClN2/c1-5-14-21(4)17-10-12-18(13-11-17,20(2)3)15-6-8-16(19)9-7-15/h5-9,17H,1,10-14H2,2-4H3
InChIKeyHNKUKJDTKAJKBH-UHFFFAOYSA-N
XLogP4.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine?
The IUPAC name of 1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine (CID 15586322) is 1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine is C=CCN(C)C1CCC(c2ccc(Cl)cc2)(N(C)C)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine?
The InChIKey is HNKUKJDTKAJKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-5-14-21(4)17-10-12-18(13-11-17,20(2)3)15-6-8-16(19)9-7-15/h5-9,17H,1,10-14H2,2-4H3.
What are the key properties of 1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine?
1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine has a molecular weight of 306.88 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-N,1-N,4-N-trimethyl-4-N-prop-2-enylcyclohexane-1,4-diamine is sourced from PubChem (CID 15586322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).