4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine

C12H18BrNO — CID 117433058

IUPAC4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine
SMILESCOc1c(C)cc(CCCCN)cc1Br
InChIInChI=1S/C12H18BrNO/c1-9-7-10(5-3-4-6-14)8-11(13)12(9)15-2/h7-8H,3-6,14H2,1-2H3
InChIKeyYPNRITRCVDNLIN-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.05
Rot. Bonds5

About 4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine

4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine (PubChem CID 117433058) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine
PubChem CID117433058
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine
SMILESCOc1c(C)cc(CCCCN)cc1Br
InChIInChI=1S/C12H18BrNO/c1-9-7-10(5-3-4-6-14)8-11(13)12(9)15-2/h7-8H,3-6,14H2,1-2H3
InChIKeyYPNRITRCVDNLIN-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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

3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684
3-(3-chloro-4-methoxy-5-methylphenyl)propan-1-amine
CID 84783186
4-(2-bromo-6-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 117461392
4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
3-(3-bromo-5-methoxy-4-methylphenyl)propan-1-amine
CID 117398523
4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine
CID 117461386
5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile
CID 117292799
4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine
CID 117486751
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
CID 116924825
4-(6-chloro-3-methoxy-2,4-dimethylphenyl)butan-1-amine
CID 117356666
4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine
CID 117398141
3-(3-bromo-4-methylphenyl)propan-1-amine
CID 82054491

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine?
The IUPAC name of 4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine (CID 117433058) is 4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine.
What is the SMILES notation for 4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine?
The canonical SMILES for 4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine is COc1c(C)cc(CCCCN)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine?
The InChIKey is YPNRITRCVDNLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9-7-10(5-3-4-6-14)8-11(13)12(9)15-2/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine?
4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine is sourced from PubChem (CID 117433058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).