1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine

C17H28BrNO2 — CID 105056855

IUPAC1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine
SMILESCCCCCC(NCCC)c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C17H28BrNO2/c1-5-7-8-9-15(19-10-6-2)13-11-17(21-4)14(18)12-16(13)20-3/h11-12,15,19H,5-10H2,1-4H3
InChIKeyMYBHCQLPVSLWGE-UHFFFAOYSA-N
MW358.32 g/mol
LogP5.09
Rot. Bonds10

About 1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine

1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine (PubChem CID 105056855) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine
PubChem CID105056855
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC Name1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine
SMILESCCCCCC(NCCC)c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C17H28BrNO2/c1-5-7-8-9-15(19-10-6-2)13-11-17(21-4)14(18)12-16(13)20-3/h11-12,15,19H,5-10H2,1-4H3
InChIKeyMYBHCQLPVSLWGE-UHFFFAOYSA-N
XLogP5.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.32
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4,5-dimethoxyphenyl)-N-ethylhexan-1-amine
CID 43491693
1-(4-bromo-2,5-dimethoxyphenyl)-3-methyl-N-propylpentan-1-amine
CID 105056859
1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine
CID 114752425
1-(2-methoxy-5-methylphenyl)-N-propyloctan-1-amine
CID 43626415
1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene
CID 105057265
1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine
CID 114752580
1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine
CID 62066577
1-(5-bromo-2-methoxy-4-methylphenyl)-N-methylhexan-1-amine
CID 65433149
1-(5-bromo-2-methoxy-4-methylphenyl)-N-propylpropan-1-amine
CID 65433156
1-(2,4-dibromophenyl)-N-propylheptan-1-amine
CID 107945392
1-bromo-2-(1-bromohexyl)-4,5-dimethoxybenzene
CID 63440644
1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine
CID 115832077

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine?
The IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine (CID 105056855) is 1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine.
What is the SMILES notation for 1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine?
The canonical SMILES for 1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine is CCCCCC(NCCC)c1cc(OC)c(Br)cc1OC.
What is the InChIKey of 1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine?
The InChIKey is MYBHCQLPVSLWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-5-7-8-9-15(19-10-6-2)13-11-17(21-4)14(18)12-16(13)20-3/h11-12,15,19H,5-10H2,1-4H3.
What are the key properties of 1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine?
1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine has a molecular weight of 358.32 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine is sourced from PubChem (CID 105056855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).