2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine

C17H28BrNO — CID 107726433

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCc1cc(OC(CNCC(C)C)C(C)C)cc(C)c1Br
InChIInChI=1S/C17H28BrNO/c1-11(2)9-19-10-16(12(3)4)20-15-7-13(5)17(18)14(6)8-15/h7-8,11-12,16,19H,9-10H2,1-6H3
InChIKeyVFADMABZYMWEFH-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.71
Rot. Bonds7

About 2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine

2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 107726433) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID107726433
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCc1cc(OC(CNCC(C)C)C(C)C)cc(C)c1Br
InChIInChI=1S/C17H28BrNO/c1-11(2)9-19-10-16(12(3)4)20-15-7-13(5)17(18)14(6)8-15/h7-8,11-12,16,19H,9-10H2,1-6H3
InChIKeyVFADMABZYMWEFH-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 63496809
3-methyl-2-(4-methylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55077780
5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 107726323
2-(3,4-dimethylphenoxy)-N-ethyl-3-methylbutan-1-amine
CID 62453580
3-methyl-N-(2-methylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butan-1-amine
CID 63496494
N-[2-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylpropan-1-amine
CID 63496116
2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 115402763
3-methyl-N-(2-methylpropyl)-2-[4-(trifluoromethyl)phenoxy]butan-1-amine
CID 63491943
2-(4-chloro-3-ethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 63497376
N-ethyl-3-methyl-2-(3-methyl-4-propan-2-ylphenoxy)butan-1-amine
CID 55195060
2-(2-methoxy-4-methylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 62451206
2-(4-bromophenoxy)-N-ethyl-3-methylbutan-1-amine
CID 62453543

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine (CID 107726433) is 2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine is Cc1cc(OC(CNCC(C)C)C(C)C)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is VFADMABZYMWEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-11(2)9-19-10-16(12(3)4)20-15-7-13(5)17(18)14(6)8-15/h7-8,11-12,16,19H,9-10H2,1-6H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine?
2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 107726433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).