1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine

C18H29Br2N — CID 81474155

IUPAC1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine
SMILESCCCCCCCCC(NCC)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C18H29Br2N/c1-4-6-7-8-9-10-11-18(21-5-2)15-13-16(19)14(3)12-17(15)20/h12-13,18,21H,4-11H2,1-3H3
InChIKeyGLTVZRNQTKUQHK-UHFFFAOYSA-N
MW419.25 g/mol
LogP6.92
Rot. Bonds10

About 1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine

1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine (PubChem CID 81474155) has the molecular formula C18H29Br2N and a molecular weight of 419.25 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine
PubChem CID81474155
Molecular FormulaC18H29Br2N
Molecular Weight419.25 g/mol
Exact Mass417.07
IUPAC Name1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine
SMILESCCCCCCCCC(NCC)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C18H29Br2N/c1-4-6-7-8-9-10-11-18(21-5-2)15-13-16(19)14(3)12-17(15)20/h12-13,18,21H,4-11H2,1-3H3
InChIKeyGLTVZRNQTKUQHK-UHFFFAOYSA-N
XLogP6.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.25
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dibromo-4-methylphenyl)-N-ethylheptan-1-amine
CID 114752640
1-(2,5-dibromo-4-methylphenyl)-N-ethylpentan-1-amine
CID 81474259
1-(2,5-dibromo-4-methylphenyl)-N-methyldecan-1-amine
CID 81473717
1-(2,5-dibromo-4-methylphenyl)-N-methyloctan-1-amine
CID 81473844
1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethylheptan-1-amine
CID 114752580
1-(2,4-dibromophenyl)-N-ethylnonan-1-amine
CID 107945403
1-(2-bromo-4,5-dimethoxyphenyl)-N-ethylhexan-1-amine
CID 43491693
1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine
CID 114024193
1-(2,5-dibromo-4-methylphenyl)-N-ethyl-3-methylbutan-1-amine
CID 81472790
N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine
CID 57251881
1-(3-bromo-5-methylthiophen-2-yl)-N-ethylnonan-1-amine
CID 65448785
1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine
CID 105398949

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine (CID 81474155) is 1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine is CCCCCCCCC(NCC)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine?
The InChIKey is GLTVZRNQTKUQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Br2N/c1-4-6-7-8-9-10-11-18(21-5-2)15-13-16(19)14(3)12-17(15)20/h12-13,18,21H,4-11H2,1-3H3.
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine?
1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine has a molecular weight of 419.25 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine is sourced from PubChem (CID 81474155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).