2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine

C18H30BrNO — CID 115402763

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCC(Oc1ccc(Br)cc1C(C)C)C(C)C
InChIInChI=1S/C18H30BrNO/c1-12(2)10-20-11-18(14(5)6)21-17-8-7-15(19)9-16(17)13(3)4/h7-9,12-14,18,20H,10-11H2,1-6H3
InChIKeyKCWYSNXKOWZDCQ-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.22
Rot. Bonds8

About 2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine

2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 115402763) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID115402763
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCC(Oc1ccc(Br)cc1C(C)C)C(C)C
InChIInChI=1S/C18H30BrNO/c1-12(2)10-20-11-18(14(5)6)21-17-8-7-15(19)9-16(17)13(3)4/h7-9,12-14,18,20H,10-11H2,1-6H3
InChIKeyKCWYSNXKOWZDCQ-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2,4-dibromophenoxy)propyl]-2-methylpropan-1-amine
CID 63516536
4-bromo-2-propan-2-yl-1-propan-2-yloxybenzene
CID 22039362
2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 115402823
2-(2-methoxy-4-methylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 62451206
2-(5-bromo-2-methylphenoxy)-3-methyl-N-propylbutan-1-amine
CID 107286248
2-(4-bromo-3,5-dimethylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 107726433
(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol
CID 7375011
2-(2,3-difluorophenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 63037166
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
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
2-(2-bromo-4-methylphenoxy)-N-ethyl-3-methylbutan-1-amine
CID 62460334

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine (CID 115402763) is 2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine is CC(C)CNCC(Oc1ccc(Br)cc1C(C)C)C(C)C.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is KCWYSNXKOWZDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-12(2)10-20-11-18(14(5)6)21-17-8-7-15(19)9-16(17)13(3)4/h7-9,12-14,18,20H,10-11H2,1-6H3.
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine?
2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 115402763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).