4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine

C12H17BrClNO — CID 2183678

IUPAC4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClNO/c1-15(2)7-3-4-8-16-12-6-5-10(13)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeySFDHNSVBQLVVGV-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.82
Rot. Bonds6

About 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine

4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine (PubChem CID 2183678) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine
PubChem CID2183678
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClNO/c1-15(2)7-3-4-8-16-12-6-5-10(13)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeySFDHNSVBQLVVGV-UHFFFAOYSA-N
XLogP3.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine (CID 2183678) is 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine is CN(C)CCCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine?
The InChIKey is SFDHNSVBQLVVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-15(2)7-3-4-8-16-12-6-5-10(13)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine?
4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine has a molecular weight of 306.63 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 2183678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).