4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine

C9H20BrNO — CID 61452156

IUPAC4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine
SMILESCOCC(C)N(C)CCCCBr
InChIInChI=1S/C9H20BrNO/c1-9(8-12-3)11(2)7-5-4-6-10/h9H,4-8H2,1-3H3
InChIKeySFIUVJYKWFWTBM-UHFFFAOYSA-N
MW238.17 g/mol
LogP2.13
Rot. Bonds7

About 4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine

4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine (PubChem CID 61452156) has the molecular formula C9H20BrNO and a molecular weight of 238.17 g/mol. Its IUPAC name is 4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine
PubChem CID61452156
Molecular FormulaC9H20BrNO
Molecular Weight238.17 g/mol
Exact Mass237.07
IUPAC Name4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine
SMILESCOCC(C)N(C)CCCCBr
InChIInChI=1S/C9H20BrNO/c1-9(8-12-3)11(2)7-5-4-6-10/h9H,4-8H2,1-3H3
InChIKeySFIUVJYKWFWTBM-UHFFFAOYSA-N
XLogP2.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine?
The IUPAC name of 4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine (CID 61452156) is 4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine.
What is the SMILES notation for 4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine?
The canonical SMILES for 4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine is COCC(C)N(C)CCCCBr.
What is the InChIKey of 4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine?
The InChIKey is SFIUVJYKWFWTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrNO/c1-9(8-12-3)11(2)7-5-4-6-10/h9H,4-8H2,1-3H3.
What are the key properties of 4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine?
4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine has a molecular weight of 238.17 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-methoxypropan-2-yl)-N-methylbutan-1-amine is sourced from PubChem (CID 61452156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).