1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine

C17H26BrNO — CID 104657835

IUPAC1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine
SMILESCCCOc1ccc(C(N)CCC2CCCC2)cc1Br
InChIInChI=1S/C17H26BrNO/c1-2-11-20-17-10-8-14(12-15(17)18)16(19)9-7-13-5-3-4-6-13/h8,10,12-13,16H,2-7,9,11,19H2,1H3
InChIKeyASTSTAUMRFGKJE-UHFFFAOYSA-N
MW340.31 g/mol
LogP5.21
Rot. Bonds7

About 1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine

1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine (PubChem CID 104657835) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine
PubChem CID104657835
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine
SMILESCCCOc1ccc(C(N)CCC2CCCC2)cc1Br
InChIInChI=1S/C17H26BrNO/c1-2-11-20-17-10-8-14(12-15(17)18)16(19)9-7-13-5-3-4-6-13/h8,10,12-13,16H,2-7,9,11,19H2,1H3
InChIKeyASTSTAUMRFGKJE-UHFFFAOYSA-N
XLogP5.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.31
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene
CID 104661944
1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
CID 113438088
1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine
CID 113438084
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate
CID 104658360
1-(4-bromophenyl)-3-cyclopentylpropan-1-amine
CID 43184859
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
1-[3-bromo-4-(2-cyclobutylethoxy)phenyl]-N-ethylethanamine
CID 106202278
1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 104657853
1-(3-bromo-4-ethoxyphenyl)nonan-1-amine
CID 104657385
1-(3-bromo-4-ethoxyphenyl)heptan-1-amine
CID 114752689
1-(3-bromo-4-ethoxyphenyl)decan-1-amine
CID 104657345

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine?
The IUPAC name of 1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine (CID 104657835) is 1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine?
The canonical SMILES for 1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine is CCCOc1ccc(C(N)CCC2CCCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine?
The InChIKey is ASTSTAUMRFGKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-2-11-20-17-10-8-14(12-15(17)18)16(19)9-7-13-5-3-4-6-13/h8,10,12-13,16H,2-7,9,11,19H2,1H3.
What are the key properties of 1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine?
1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine has a molecular weight of 340.31 g/mol, XLogP of 5.21, 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-propoxyphenyl)-3-cyclopentylpropan-1-amine is sourced from PubChem (CID 104657835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).