1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine

C15H24BrNO — CID 107985503

IUPAC1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)c1cccc(C)c1Br
InChIInChI=1S/C15H24BrNO/c1-4-10-17-14(9-6-11-18-3)13-8-5-7-12(2)15(13)16/h5,7-8,14,17H,4,6,9-11H2,1-3H3
InChIKeyKAXWGUQPFZIAKA-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.22
Rot. Bonds8

About 1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine

1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine (PubChem CID 107985503) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine
PubChem CID107985503
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)c1cccc(C)c1Br
InChIInChI=1S/C15H24BrNO/c1-4-10-17-14(9-6-11-18-3)13-8-5-7-12(2)15(13)16/h5,7-8,14,17H,4,6,9-11H2,1-3H3
InChIKeyKAXWGUQPFZIAKA-UHFFFAOYSA-N
XLogP4.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.22
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-(2-bromo-3-methylphenyl)-N-propylhexan-1-amine
CID 114024195
1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 105054857
1-(2,3-dimethylphenyl)-N-propylpentan-1-amine
CID 79412672
1-(2-ethoxyphenyl)-4-methoxy-N-propylbutan-1-amine
CID 65091772
1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine
CID 114024193
N-[1-(2-bromo-3-methylphenyl)ethyl]propan-1-amine
CID 107984713
1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 106858855
N-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 107985335
4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine
CID 65092172
4-methoxy-1-(3-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79989421
1-(3,4-dihydro-2H-chromen-8-yl)-4-methoxy-N-propylbutan-1-amine
CID 114745447
1-(2-fluoro-3-methylphenyl)-N-propyloctan-1-amine
CID 115832334

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine (CID 107985503) is 1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine is CCCNC(CCCOC)c1cccc(C)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine?
The InChIKey is KAXWGUQPFZIAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-4-10-17-14(9-6-11-18-3)13-8-5-7-12(2)15(13)16/h5,7-8,14,17H,4,6,9-11H2,1-3H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine?
1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine has a molecular weight of 314.27 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine is sourced from PubChem (CID 107985503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).