1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene

C29H43ClN2 — CID 70506236

IUPAC1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene
SMILESCC=CCN(CCC)C1(c2ccc(Cl)cc2)CCC(NC)C(C)C1.CCc1ccccc1
InChIInChI=1S/C21H33ClN2.C8H10/c1-5-7-15-24(14-6-2)21(18-8-10-19(22)11-9-18)13-12-20(23-4)17(3)16-21;1-2-8-6-4-3-5-7-8/h5,7-11,17,20,23H,6,12-16H2,1-4H3;3-7H,2H2,1H3
InChIKeyUFLLLHIQAGASFU-UHFFFAOYSA-N
MW455.13 g/mol
LogP7.48
Rot. Bonds8

About 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene

1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene (PubChem CID 70506236) has the molecular formula C29H43ClN2 and a molecular weight of 455.13 g/mol. Its IUPAC name is 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene.

Molecular Properties

Compound Name1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene
PubChem CID70506236
Molecular FormulaC29H43ClN2
Molecular Weight455.13 g/mol
Exact Mass454.31
IUPAC Name1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene
SMILESCC=CCN(CCC)C1(c2ccc(Cl)cc2)CCC(NC)C(C)C1.CCc1ccccc1
InChIInChI=1S/C21H33ClN2.C8H10/c1-5-7-15-24(14-6-2)21(18-8-10-19(22)11-9-18)13-12-20(23-4)17(3)16-21;1-2-8-6-4-3-5-7-8/h5,7-11,17,20,23H,6,12-16H2,1-4H3;3-7H,2H2,1H3
InChIKeyUFLLLHIQAGASFU-UHFFFAOYSA-N
XLogP7.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.13
LogP ≤ 57.48
H-Bond Donors ≤ 51
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-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene?
The IUPAC name of 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene (CID 70506236) is 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene.
What is the SMILES notation for 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene?
The canonical SMILES for 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene is CC=CCN(CCC)C1(c2ccc(Cl)cc2)CCC(NC)C(C)C1.CCc1ccccc1.
What is the InChIKey of 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene?
The InChIKey is UFLLLHIQAGASFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN2.C8H10/c1-5-7-15-24(14-6-2)21(18-8-10-19(22)11-9-18)13-12-20(23-4)17(3)16-21;1-2-8-6-4-3-5-7-8/h5,7-11,17,20,23H,6,12-16H2,1-4H3;3-7H,2H2,1H3.
What are the key properties of 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene?
1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene has a molecular weight of 455.13 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene is sourced from PubChem (CID 70506236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).