1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine

C16H22ClNO — CID 116661458

IUPAC1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine
SMILESCNC(CC1=CCCCC1)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C16H22ClNO/c1-18-15(10-12-6-4-3-5-7-12)13-8-9-14(17)16(11-13)19-2/h6,8-9,11,15,18H,3-5,7,10H2,1-2H3
InChIKeyAHVSPJYHLBGTAU-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.50
Rot. Bonds5

About 1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine

1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine (PubChem CID 116661458) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine
PubChem CID116661458
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine
SMILESCNC(CC1=CCCCC1)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C16H22ClNO/c1-18-15(10-12-6-4-3-5-7-12)13-8-9-14(17)16(11-13)19-2/h6,8-9,11,15,18H,3-5,7,10H2,1-2H3
InChIKeyAHVSPJYHLBGTAU-UHFFFAOYSA-N
XLogP4.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-yl)-1-(3,4-dimethoxyphenyl)-N-ethylethanamine
CID 116661815
2-(cyclohexen-1-yl)-N-methyl-1-naphthalen-2-ylethanamine
CID 116661619
1-(4-chloro-3-methoxyphenyl)-N,3,3-trimethylbutan-1-amine
CID 79700129
2-(cyclohexen-1-yl)-1-(4-ethoxyphenyl)-N-methylethanamine
CID 116661553
2-(cyclohexen-1-yl)-1-(3-fluorophenyl)-N-methylethanamine
CID 116661610
1-(4-chloro-3-methoxyphenyl)-N-methyl-2-pyridin-4-ylethanamine
CID 79697191
2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116661434
2-(cyclohexen-1-yl)-1-(3-cyclopropyloxyphenyl)-N-methylethanamine
CID 114522221
1-(4-chloro-3-methoxyphenyl)-N-methylpentan-1-amine
CID 79697774
1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine
CID 79697204
1-chloro-4-[2-(cyclohexen-1-yl)-1-methoxyethyl]benzene
CID 46176896
1-(4-chloro-3-methoxyphenyl)-2-(2-chlorophenyl)sulfanyl-N-methylethanamine
CID 79700594

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine (CID 116661458) is 1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine is CNC(CC1=CCCCC1)c1ccc(Cl)c(OC)c1.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine?
The InChIKey is AHVSPJYHLBGTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-18-15(10-12-6-4-3-5-7-12)13-8-9-14(17)16(11-13)19-2/h6,8-9,11,15,18H,3-5,7,10H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine?
1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine has a molecular weight of 279.81 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine is sourced from PubChem (CID 116661458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).