N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine

C18H28BrNO — CID 104657609

IUPACN-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine
SMILESCCNC(c1ccc(OCC)c(Br)c1)C1(CC)CCCC1
InChIInChI=1S/C18H28BrNO/c1-4-18(11-7-8-12-18)17(20-5-2)14-9-10-16(21-6-3)15(19)13-14/h9-10,13,17,20H,4-8,11-12H2,1-3H3
InChIKeyJRIRDXOXRVKFHW-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.47
Rot. Bonds7

About N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine

N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine (PubChem CID 104657609) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine
PubChem CID104657609
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC NameN-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine
SMILESCCNC(c1ccc(OCC)c(Br)c1)C1(CC)CCCC1
InChIInChI=1S/C18H28BrNO/c1-4-18(11-7-8-12-18)17(20-5-2)14-9-10-16(21-6-3)15(19)13-14/h9-10,13,17,20H,4-8,11-12H2,1-3H3
InChIKeyJRIRDXOXRVKFHW-UHFFFAOYSA-N
XLogP5.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-ethoxyphenyl)-N-ethyl-2-(1-methoxycyclobutyl)ethanamine
CID 103556510
N-[(4-bromo-5-chlorothiophen-2-yl)-(1-ethylcyclopentyl)methyl]ethanamine
CID 102828514
N-[(5-bromo-2-fluorophenyl)-(1-ethylcyclopentyl)methyl]ethanamine
CID 105011844
N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine
CID 104657639
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106827181
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 104657289
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 104657719
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
N-[(3-bromo-4-ethoxyphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 104657640
[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
CID 104661662
1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
CID 104657479

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine (CID 104657609) is N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine is CCNC(c1ccc(OCC)c(Br)c1)C1(CC)CCCC1.
What is the InChIKey of N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine?
The InChIKey is JRIRDXOXRVKFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-4-18(11-7-8-12-18)17(20-5-2)14-9-10-16(21-6-3)15(19)13-14/h9-10,13,17,20H,4-8,11-12H2,1-3H3.
What are the key properties of N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine?
N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine has a molecular weight of 354.33 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine is sourced from PubChem (CID 104657609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).