N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine

C17H28BrNO — CID 63499249

IUPACN-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(OCCC(C)(C)C)c(Br)c1
InChIInChI=1S/C17H28BrNO/c1-13(2)11-19-12-14-6-7-16(15(18)10-14)20-9-8-17(3,4)5/h6-7,10,13,19H,8-9,11-12H2,1-5H3
InChIKeyGAKYGXGHQUDZNF-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.01
Rot. Bonds7

About N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63499249) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63499249
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC NameN-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(OCCC(C)(C)C)c(Br)c1
InChIInChI=1S/C17H28BrNO/c1-13(2)11-19-12-14-6-7-16(15(18)10-14)20-9-8-17(3,4)5/h6-7,10,13,19H,8-9,11-12H2,1-5H3
InChIKeyGAKYGXGHQUDZNF-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(3,3-dimethylbutoxy)-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63484932
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile
CID 55146625
N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63776384
N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63062009
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849
N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 64552489
N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 103032782
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide
CID 63063547
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 112588180
N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 66141714
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-cyclopropylacetamide
CID 63062862

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 63499249) is N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(OCCC(C)(C)C)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is GAKYGXGHQUDZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-13(2)11-19-12-14-6-7-16(15(18)10-14)20-9-8-17(3,4)5/h6-7,10,13,19H,8-9,11-12H2,1-5H3.
What are the key properties of N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63499249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).