4-(5-bromo-2-methylphenoxy)butan-1-amine

C11H16BrNO — CID 107283575

IUPAC4-(5-bromo-2-methylphenoxy)butan-1-amine
SMILESCc1ccc(Br)cc1OCCCCN
InChIInChI=1S/C11H16BrNO/c1-9-4-5-10(12)8-11(9)14-7-3-2-6-13/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyRSVNKQIRLSGTCE-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.88
Rot. Bonds5

About 4-(5-bromo-2-methylphenoxy)butan-1-amine

4-(5-bromo-2-methylphenoxy)butan-1-amine (PubChem CID 107283575) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 4-(5-bromo-2-methylphenoxy)butan-1-amine.

Molecular Properties

Compound Name4-(5-bromo-2-methylphenoxy)butan-1-amine
PubChem CID107283575
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name4-(5-bromo-2-methylphenoxy)butan-1-amine
SMILESCc1ccc(Br)cc1OCCCCN
InChIInChI=1S/C11H16BrNO/c1-9-4-5-10(12)8-11(9)14-7-3-2-6-13/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyRSVNKQIRLSGTCE-UHFFFAOYSA-N
XLogP2.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.88
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-(5-bromo-2-methylphenoxy)propan-1-amine
CID 82648257
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
5-(5-bromo-2-methylphenoxy)pentane-1-thiol
CID 107287321
5-(5-bromo-2-methylphenoxy)pentanethioamide
CID 107283880
4-bromo-2-(2-chloroethoxy)-1-methylbenzene
CID 107283647
4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
CID 107283981
N-[2-(5-bromo-2-methylphenoxy)ethyl]-2-methoxyethanamine
CID 107286415
4-bromo-1-methyl-2-[2-(trifluoromethoxy)ethoxy]benzene
CID 107284110
4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene
CID 107284056
4-bromo-N-[2-(5-bromo-2-methylphenoxy)ethyl]aniline
CID 107286344
2-(2-azidoethoxy)-4-bromo-1-methylbenzene
CID 107285403
2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
CID 155920684

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methylphenoxy)butan-1-amine?
The IUPAC name of 4-(5-bromo-2-methylphenoxy)butan-1-amine (CID 107283575) is 4-(5-bromo-2-methylphenoxy)butan-1-amine.
What is the SMILES notation for 4-(5-bromo-2-methylphenoxy)butan-1-amine?
The canonical SMILES for 4-(5-bromo-2-methylphenoxy)butan-1-amine is Cc1ccc(Br)cc1OCCCCN.
What is the InChIKey of 4-(5-bromo-2-methylphenoxy)butan-1-amine?
The InChIKey is RSVNKQIRLSGTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-9-4-5-10(12)8-11(9)14-7-3-2-6-13/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 4-(5-bromo-2-methylphenoxy)butan-1-amine?
4-(5-bromo-2-methylphenoxy)butan-1-amine has a molecular weight of 258.16 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylphenoxy)butan-1-amine is sourced from PubChem (CID 107283575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).