1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine

C16H22BrNO — CID 116661239

IUPAC1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine
SMILESCOc1ccc(CC(N)CC2=CCCCC2)cc1Br
InChIInChI=1S/C16H22BrNO/c1-19-16-8-7-13(11-15(16)17)10-14(18)9-12-5-3-2-4-6-12/h5,7-8,11,14H,2-4,6,9-10,18H2,1H3
InChIKeyIKYQKKQBJARMHN-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.22
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine

1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine (PubChem CID 116661239) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine
PubChem CID116661239
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine
SMILESCOc1ccc(CC(N)CC2=CCCCC2)cc1Br
InChIInChI=1S/C16H22BrNO/c1-19-16-8-7-13(11-15(16)17)10-14(18)9-12-5-3-2-4-6-12/h5,7-8,11,14H,2-4,6,9-10,18H2,1H3
InChIKeyIKYQKKQBJARMHN-UHFFFAOYSA-N
XLogP4.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.22
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)-N-ethylpropan-2-amine
CID 116661813
1-(3-bromo-4-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-amine
CID 62899973
1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine
CID 116661242
1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine
CID 115818090
1-(3-bromo-4-methoxyphenyl)-3-propan-2-yloxypropan-2-amine
CID 105110880
1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine
CID 115817712
2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 102548362
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanamine
CID 64986507
1-(3-bromo-4-methoxyphenyl)nonan-2-amine
CID 115818004
2-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromophenyl)ethanamine
CID 107974001
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
1-(cyclohexen-1-yl)-3-(3,5-difluorophenyl)propan-2-amine
CID 105406982

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine (CID 116661239) is 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine is COc1ccc(CC(N)CC2=CCCCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine?
The InChIKey is IKYQKKQBJARMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-19-16-8-7-13(11-15(16)17)10-14(18)9-12-5-3-2-4-6-12/h5,7-8,11,14H,2-4,6,9-10,18H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine?
1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine has a molecular weight of 324.26 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine is sourced from PubChem (CID 116661239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).