1-(3-bromo-2-methylphenyl)-2-propoxyethanamine

C12H18BrNO — CID 105008530

IUPAC1-(3-bromo-2-methylphenyl)-2-propoxyethanamine
SMILESCCCOCC(N)c1cccc(Br)c1C
InChIInChI=1S/C12H18BrNO/c1-3-7-15-8-12(14)10-5-4-6-11(13)9(10)2/h4-6,12H,3,7-8,14H2,1-2H3
InChIKeyLSKCKQVEDCPLMO-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.18
Rot. Bonds5

About 1-(3-bromo-2-methylphenyl)-2-propoxyethanamine

1-(3-bromo-2-methylphenyl)-2-propoxyethanamine (PubChem CID 105008530) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-2-propoxyethanamine.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-2-propoxyethanamine
PubChem CID105008530
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name1-(3-bromo-2-methylphenyl)-2-propoxyethanamine
SMILESCCCOCC(N)c1cccc(Br)c1C
InChIInChI=1S/C12H18BrNO/c1-3-7-15-8-12(14)10-5-4-6-11(13)9(10)2/h4-6,12H,3,7-8,14H2,1-2H3
InChIKeyLSKCKQVEDCPLMO-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.18
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-(3-bromo-2-methylphenyl)-2-propoxyethanol
CID 115818912
1-(3-bromo-2-methylphenyl)octan-1-amine
CID 115832299
1-(4-bromothiophen-3-yl)-2-propoxyethanamine
CID 79595871
(1S)-1-(3-bromo-2-methylphenyl)but-3-en-1-amine
CID 130655897
1-bromo-2-methyl-3-(propoxymethyl)benzene
CID 70271929
1-(2-methoxyphenyl)-2-(2-propoxyethoxy)ethanamine
CID 63686924
(1R)-1-(2,3-dimethylphenyl)-2-methoxyethanamine
CID 55291597
1-(2,3-dibromophenyl)-2-methoxyethanamine
CID 130043522
1-(3-bromo-2-chlorophenyl)-2-ethoxyethanamine
CID 105007829
1-(2-bromo-3-methylphenyl)-2-ethoxyethanamine
CID 107985181
1-(2-methylthiophen-3-yl)-2-propoxyethanamine
CID 102832182
1-(3-bromo-2-methylphenyl)-2-ethoxy-N-methylethanamine
CID 105007883

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-2-propoxyethanamine?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-2-propoxyethanamine (CID 105008530) is 1-(3-bromo-2-methylphenyl)-2-propoxyethanamine.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-2-propoxyethanamine?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-2-propoxyethanamine is CCCOCC(N)c1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-2-propoxyethanamine?
The InChIKey is LSKCKQVEDCPLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-7-15-8-12(14)10-5-4-6-11(13)9(10)2/h4-6,12H,3,7-8,14H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-2-propoxyethanamine?
1-(3-bromo-2-methylphenyl)-2-propoxyethanamine has a molecular weight of 272.19 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-2-propoxyethanamine is sourced from PubChem (CID 105008530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).