3-bromo-4-methoxybutan-1-amine

C5H12BrNO — CID 106245357

IUPAC3-bromo-4-methoxybutan-1-amine
SMILESCOCC(Br)CCN
InChIInChI=1S/C5H12BrNO/c1-8-4-5(6)2-3-7/h5H,2-4,7H2,1H3
InChIKeyUAKLZHUZHPEDKA-UHFFFAOYSA-N
MW182.06 g/mol
LogP0.75
Rot. Bonds4

About 3-bromo-4-methoxybutan-1-amine

3-bromo-4-methoxybutan-1-amine (PubChem CID 106245357) has the molecular formula C5H12BrNO and a molecular weight of 182.06 g/mol. Its IUPAC name is 3-bromo-4-methoxybutan-1-amine.

Molecular Properties

Compound Name3-bromo-4-methoxybutan-1-amine
PubChem CID106245357
Molecular FormulaC5H12BrNO
Molecular Weight182.06 g/mol
Exact Mass181.01
IUPAC Name3-bromo-4-methoxybutan-1-amine
SMILESCOCC(Br)CCN
InChIInChI=1S/C5H12BrNO/c1-8-4-5(6)2-3-7/h5H,2-4,7H2,1H3
InChIKeyUAKLZHUZHPEDKA-UHFFFAOYSA-N
XLogP0.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.06
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-3-methoxypropan-1-amine
CID 114401665

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxybutan-1-amine?
The IUPAC name of 3-bromo-4-methoxybutan-1-amine (CID 106245357) is 3-bromo-4-methoxybutan-1-amine.
What is the SMILES notation for 3-bromo-4-methoxybutan-1-amine?
The canonical SMILES for 3-bromo-4-methoxybutan-1-amine is COCC(Br)CCN.
What is the InChIKey of 3-bromo-4-methoxybutan-1-amine?
The InChIKey is UAKLZHUZHPEDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BrNO/c1-8-4-5(6)2-3-7/h5H,2-4,7H2,1H3.
What are the key properties of 3-bromo-4-methoxybutan-1-amine?
3-bromo-4-methoxybutan-1-amine has a molecular weight of 182.06 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxybutan-1-amine is sourced from PubChem (CID 106245357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).