N-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine

C16H26BrNO — CID 107726655

IUPACN-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCC(C)Oc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C16H26BrNO/c1-7-16(5,6)18-10-13(4)19-14-8-11(2)15(17)12(3)9-14/h8-9,13,18H,7,10H2,1-6H3
InChIKeyIXFWVXGYICMTTI-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.61
Rot. Bonds6

About N-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine

N-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine (PubChem CID 107726655) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is N-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine
PubChem CID107726655
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC NameN-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCC(C)Oc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C16H26BrNO/c1-7-16(5,6)18-10-13(4)19-14-8-11(2)15(17)12(3)9-14/h8-9,13,18H,7,10H2,1-6H3
InChIKeyIXFWVXGYICMTTI-UHFFFAOYSA-N
XLogP4.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine?
The IUPAC name of N-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine (CID 107726655) is N-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine.
What is the SMILES notation for N-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine?
The canonical SMILES for N-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine is CCC(C)(C)NCC(C)Oc1cc(C)c(Br)c(C)c1.
What is the InChIKey of N-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine?
The InChIKey is IXFWVXGYICMTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-7-16(5,6)18-10-13(4)19-14-8-11(2)15(17)12(3)9-14/h8-9,13,18H,7,10H2,1-6H3.
What are the key properties of N-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine?
N-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine has a molecular weight of 328.29 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3,5-dimethylphenoxy)propyl]-2-methylbutan-2-amine is sourced from PubChem (CID 107726655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).