1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine

C17H26BrNO2 — CID 115962930

IUPAC1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)cc(C)c1OCC1CCOCC1
InChIInChI=1S/C17H26BrNO2/c1-3-16(19)10-14-9-15(18)8-12(2)17(14)21-11-13-4-6-20-7-5-13/h8-9,13,16H,3-7,10-11,19H2,1-2H3
InChIKeyHVIYCLUNRHOZHD-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.84
Rot. Bonds6

About 1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine

1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine (PubChem CID 115962930) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine
PubChem CID115962930
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)cc(C)c1OCC1CCOCC1
InChIInChI=1S/C17H26BrNO2/c1-3-16(19)10-14-9-15(18)8-12(2)17(14)21-11-13-4-6-20-7-5-13/h8-9,13,16H,3-7,10-11,19H2,1-2H3
InChIKeyHVIYCLUNRHOZHD-UHFFFAOYSA-N
XLogP3.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]butan-2-amine
CID 112621766
1-[2-(cyclopropylmethoxy)-5-fluoro-3-methylphenyl]butan-2-amine;hydrochloride
CID 170890282
3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane
CID 112621394
1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine
CID 112621761
1-[3-fluoro-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine
CID 115958778
5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
CID 112620882
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988
[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methanol
CID 112621165
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N,N-dimethylacetamide
CID 115962991
propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate
CID 115962903
1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine
CID 107009957
1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine
CID 115962977

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine (CID 115962930) is 1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine is CCC(N)Cc1cc(Br)cc(C)c1OCC1CCOCC1.
What is the InChIKey of 1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine?
The InChIKey is HVIYCLUNRHOZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-3-16(19)10-14-9-15(18)8-12(2)17(14)21-11-13-4-6-20-7-5-13/h8-9,13,16H,3-7,10-11,19H2,1-2H3.
What are the key properties of 1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine?
1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine has a molecular weight of 356.30 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 115962930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).