1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine

C16H22ClNO — CID 116661242

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine
SMILESCOc1ccc(Cl)cc1CC(N)CC1=CCCCC1
InChIInChI=1S/C16H22ClNO/c1-19-16-8-7-14(17)10-13(16)11-15(18)9-12-5-3-2-4-6-12/h5,7-8,10,15H,2-4,6,9,11,18H2,1H3
InChIKeyMNAVDQIVFAPPCO-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.11
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine

1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine (PubChem CID 116661242) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine
PubChem CID116661242
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine
SMILESCOc1ccc(Cl)cc1CC(N)CC1=CCCCC1
InChIInChI=1S/C16H22ClNO/c1-19-16-8-7-14(17)10-13(16)11-15(18)9-12-5-3-2-4-6-12/h5,7-8,10,15H,2-4,6,9,11,18H2,1H3
InChIKeyMNAVDQIVFAPPCO-UHFFFAOYSA-N
XLogP4.11
TPSA35.25 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 ≤ 54.11
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

1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine
CID 116661239
1-(5-chloro-2-methoxyphenyl)-4,4-dimethylpentan-2-amine
CID 63891932
1-(5-chloro-2-methoxyphenyl)-3-(2-fluorophenyl)propan-2-amine
CID 62605724
1-(5-chloro-2-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-amine
CID 65131585
3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
CID 82478281
1-(5-chloro-2-methoxyphenyl)-3-methylbutan-2-amine
CID 62602017
1-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)sulfanylpropan-2-amine
CID 66143977
1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
CID 116661454
1-(cyclohexen-1-yl)-N-ethyl-3-(2-methoxy-5-methylphenyl)propan-2-amine
CID 116661892
(5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine
CID 106656196
2-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)ethanamine
CID 115845008
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-amine
CID 63561705

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine (CID 116661242) is 1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine is COc1ccc(Cl)cc1CC(N)CC1=CCCCC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine?
The InChIKey is MNAVDQIVFAPPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-19-16-8-7-14(17)10-13(16)11-15(18)9-12-5-3-2-4-6-12/h5,7-8,10,15H,2-4,6,9,11,18H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine?
1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine has a molecular weight of 279.81 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine is sourced from PubChem (CID 116661242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).