N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine

C20H30ClN — CID 70506296

IUPACN-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine
SMILESCC=CCN(CCC)C1(c2ccc(Cl)cc2)CCCC(C)C1
InChIInChI=1S/C20H30ClN/c1-4-6-15-22(14-5-2)20(13-7-8-17(3)16-20)18-9-11-19(21)12-10-18/h4,6,9-12,17H,5,7-8,13-16H2,1-3H3
InChIKeyGIVVVWDUGGKSLC-UHFFFAOYSA-N
MW319.92 g/mol
LogP6.03
Rot. Bonds6

About N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine

N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine (PubChem CID 70506296) has the molecular formula C20H30ClN and a molecular weight of 319.92 g/mol. Its IUPAC name is N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine.

Molecular Properties

Compound NameN-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine
PubChem CID70506296
Molecular FormulaC20H30ClN
Molecular Weight319.92 g/mol
Exact Mass319.21
IUPAC NameN-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine
SMILESCC=CCN(CCC)C1(c2ccc(Cl)cc2)CCCC(C)C1
InChIInChI=1S/C20H30ClN/c1-4-6-15-22(14-5-2)20(13-7-8-17(3)16-20)18-9-11-19(21)12-10-18/h4,6,9-12,17H,5,7-8,13-16H2,1-3H3
InChIKeyGIVVVWDUGGKSLC-UHFFFAOYSA-N
XLogP6.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.92
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine
CID 57148728
1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine
CID 57208155
1-N-but-2-enyl-1-(4-chlorophenyl)-4-N,3-dimethyl-1-N-propylcyclohexane-1,4-diamine;ethylbenzene
CID 70506236
1-(4-chlorophenyl)-N,N-diethyl-3-methylcyclohexan-1-amine;morpholine
CID 70511556
1-(4-chlorophenyl)-4-N-ethyl-4-N-methyl-1-N,1-N-dipropylcyclohexane-1,4-diamine
CID 54164676
1-(4-chlorophenyl)-N,N-diethylcyclohexan-1-amine;hydrochloride
CID 165361754
1-(4-chlorophenyl)-N-ethyl-N-(3-methylbutyl)cyclobutan-1-amine
CID 70256858
1-(4-chlorophenyl)-2-N-ethyl-4-methyl-1-N,1-N-dipropylcyclohexane-1,2-diamine
CID 70507725
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide
CID 114314731
1-(4-chlorophenyl)-N-cyclopropyl-N-methylcyclobutan-1-amine
CID 23292607
1-(4-chlorophenyl)-N-(cyclohexylmethyl)-N-methylcyclobutan-1-amine;hydrochloride
CID 21270221
1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine
CID 79062833

Frequently Asked Questions

What is the IUPAC name of N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine?
The IUPAC name of N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine (CID 70506296) is N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine.
What is the SMILES notation for N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine?
The canonical SMILES for N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine is CC=CCN(CCC)C1(c2ccc(Cl)cc2)CCCC(C)C1.
What is the InChIKey of N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine?
The InChIKey is GIVVVWDUGGKSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN/c1-4-6-15-22(14-5-2)20(13-7-8-17(3)16-20)18-9-11-19(21)12-10-18/h4,6,9-12,17H,5,7-8,13-16H2,1-3H3.
What are the key properties of N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine?
N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine has a molecular weight of 319.92 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-N-propylcyclohexan-1-amine is sourced from PubChem (CID 70506296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).