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

C18H26BrNO — CID 116661813

IUPAC1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine
SMILESCCNC(CC1=CCCCC1)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C18H26BrNO/c1-3-20-16(11-14-7-5-4-6-8-14)12-15-9-10-18(21-2)17(19)13-15/h7,9-10,13,16,20H,3-6,8,11-12H2,1-2H3
InChIKeyYRSHAZQLVQFTSB-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.87
Rot. Bonds7

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

1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine (PubChem CID 116661813) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine
PubChem CID116661813
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine
SMILESCCNC(CC1=CCCCC1)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C18H26BrNO/c1-3-20-16(11-14-7-5-4-6-8-14)12-15-9-10-18(21-2)17(19)13-15/h7,9-10,13,16,20H,3-6,8,11-12H2,1-2H3
InChIKeyYRSHAZQLVQFTSB-UHFFFAOYSA-N
XLogP4.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.87
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-(cyclohexen-1-yl)-N-ethyl-3-(2-methoxy-5-methylphenyl)propan-2-amine
CID 116661892
1-(cyclohexen-1-yl)-3-(3,4-difluorophenyl)-N-ethylpropan-2-amine
CID 116661708
1-(3-bromo-4-methoxyphenyl)-3-cyclopentyl-N-ethylpropan-2-amine
CID 115817876
1-(3-bromo-4-methoxyphenyl)-N-ethylhexan-2-amine
CID 79405562
1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 103149747
1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116662032
2-(cyclohexen-1-yl)-1-(3,4-dimethoxyphenyl)-N-ethylethanamine
CID 116661815
1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
CID 116661454
1-(3-bromo-4-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-2-amine
CID 115817955
1-(cyclohexen-1-yl)-N-ethyl-3-(2,4,6-trimethylphenyl)propan-2-amine
CID 116661714
2-(3-bromo-4-methoxyphenyl)-N-ethyl-1-(2-methylcyclopentyl)ethanamine
CID 107188012

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine (CID 116661813) is 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine is CCNC(CC1=CCCCC1)Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine?
The InChIKey is YRSHAZQLVQFTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-3-20-16(11-14-7-5-4-6-8-14)12-15-9-10-18(21-2)17(19)13-15/h7,9-10,13,16,20H,3-6,8,11-12H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine?
1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine has a molecular weight of 352.32 g/mol, XLogP of 4.87, 7 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)-N-ethylpropan-2-amine is sourced from PubChem (CID 116661813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).