1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine

C17H28BrNO — CID 114752580

IUPAC1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1cc(Br)c(C)cc1OC
InChIInChI=1S/C17H28BrNO/c1-5-7-8-9-10-16(19-6-2)14-12-15(18)13(3)11-17(14)20-4/h11-12,16,19H,5-10H2,1-4H3
InChIKeyYTCXBDAXFCNIDZ-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.39
Rot. Bonds9

About 1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine

1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine (PubChem CID 114752580) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine
PubChem CID114752580
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1cc(Br)c(C)cc1OC
InChIInChI=1S/C17H28BrNO/c1-5-7-8-9-10-16(19-6-2)14-12-15(18)13(3)11-17(14)20-4/h11-12,16,19H,5-10H2,1-4H3
InChIKeyYTCXBDAXFCNIDZ-UHFFFAOYSA-N
XLogP5.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-methoxy-4-methylphenyl)-N-methylhexan-1-amine
CID 65433149
1-(2,5-dibromo-4-methylphenyl)-N-ethylheptan-1-amine
CID 114752640
1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine
CID 81474155
1-bromo-5-(1-bromooctyl)-4-methoxy-2-methylbenzene
CID 65433776
1-(2-bromo-4,5-dimethoxyphenyl)-N-ethylhexan-1-amine
CID 43491693
1-(5-bromo-2-methoxy-4-methylphenyl)decan-1-ol
CID 65433754
1-(2,5-dibromo-4-methylphenyl)-N-ethylpentan-1-amine
CID 81474259
1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine
CID 105056855
1-(5-bromo-2-methoxy-4-methylphenyl)-N-propylpropan-1-amine
CID 65433156
N-ethyl-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-amine
CID 106682491
1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207670
1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine
CID 114024193

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine?
The IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine (CID 114752580) is 1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine?
The canonical SMILES for 1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine is CCCCCCC(NCC)c1cc(Br)c(C)cc1OC.
What is the InChIKey of 1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine?
The InChIKey is YTCXBDAXFCNIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-5-7-8-9-10-16(19-6-2)14-12-15(18)13(3)11-17(14)20-4/h11-12,16,19H,5-10H2,1-4H3.
What are the key properties of 1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine?
1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine is sourced from PubChem (CID 114752580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).