1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine

C12H18BrNO — CID 115601640

IUPAC1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine
SMILESCNC(CCCOC)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO/c1-14-12(4-3-9-15-2)10-5-7-11(13)8-6-10/h5-8,12,14H,3-4,9H2,1-2H3
InChIKeyXKBLAMCXUDITJS-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.14
Rot. Bonds6

About 1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine

1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine (PubChem CID 115601640) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine
PubChem CID115601640
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine
SMILESCNC(CCCOC)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO/c1-14-12(4-3-9-15-2)10-5-7-11(13)8-6-10/h5-8,12,14H,3-4,9H2,1-2H3
InChIKeyXKBLAMCXUDITJS-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.14
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

4-methoxy-N-methyl-1-(4-methylphenyl)butan-1-amine
CID 62602221
1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105055012
1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105054811
3-(4-bromophenyl)-3-(methylamino)propan-1-ol
CID 64814914
1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine
CID 112688296
4-methoxy-N-methyl-1-quinoxalin-6-ylbutan-1-amine
CID 115626675
1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine
CID 103216498
1-(4-bromophenyl)-4,4,4-trifluoro-N-methylbutan-1-amine
CID 64565771
2-(4-bromophenyl)-2-(3-methoxypropoxy)-N-methylethanamine
CID 62106281
1-[4-(2-methoxyethyl)phenyl]-N-methylnonan-1-amine
CID 65450078
1-bromo-4-(1-bromo-6-methoxyhexan-2-yl)benzene
CID 104650728
1-(4-bromophenyl)-N,4-dimethylpent-4-en-1-amine
CID 114474094

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine?
The IUPAC name of 1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine (CID 115601640) is 1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine.
What is the SMILES notation for 1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine?
The canonical SMILES for 1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine is CNC(CCCOC)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine?
The InChIKey is XKBLAMCXUDITJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-14-12(4-3-9-15-2)10-5-7-11(13)8-6-10/h5-8,12,14H,3-4,9H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine?
1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine is sourced from PubChem (CID 115601640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).