1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine

C16H22BrNO — CID 106170053

IUPAC1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
SMILESCOc1ccc(C(C)NCCC2=CCCC2)cc1Br
InChIInChI=1S/C16H22BrNO/c1-12(18-10-9-13-5-3-4-6-13)14-7-8-16(19-2)15(17)11-14/h5,7-8,11-12,18H,3-4,6,9-10H2,1-2H3
InChIKeyJMYPMFXNPLPBER-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.61
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine

1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine (PubChem CID 106170053) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
PubChem CID106170053
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
SMILESCOc1ccc(C(C)NCCC2=CCCC2)cc1Br
InChIInChI=1S/C16H22BrNO/c1-12(18-10-9-13-5-3-4-6-13)14-7-8-16(19-2)15(17)11-14/h5,7-8,11-12,18H,3-4,6,9-10H2,1-2H3
InChIKeyJMYPMFXNPLPBER-UHFFFAOYSA-N
XLogP4.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.61
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

N-[2-(cyclopenten-1-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 106169038
N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 43110628
4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethyl]phenol
CID 61237653
N-[2-(cyclopenten-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)ethane-1,2-diamine
CID 106173203
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
CID 103904485
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
N-[2-(cyclopenten-1-yl)ethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 106169289
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63314672
1-(3-bromo-4-methoxyphenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]ethanamine
CID 63238584
1-(3-bromothiophen-2-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
CID 106168908
(1S)-N-[2-(cyclohexen-1-yl)ethyl]-1-phenylethanamine
CID 29052043

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine (CID 106170053) is 1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine is COc1ccc(C(C)NCCC2=CCCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine?
The InChIKey is JMYPMFXNPLPBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-12(18-10-9-13-5-3-4-6-13)14-7-8-16(19-2)15(17)11-14/h5,7-8,11-12,18H,3-4,6,9-10H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine has a molecular weight of 324.26 g/mol, XLogP of 4.61, 6 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)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine is sourced from PubChem (CID 106170053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).