2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine

C15H24BrNO — CID 112591387

IUPAC2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine
SMILESCC(C)(C)OCCC(CN)Cc1ccc(Br)cc1
InChIInChI=1S/C15H24BrNO/c1-15(2,3)18-9-8-13(11-17)10-12-4-6-14(16)7-5-12/h4-7,13H,8-11,17H2,1-3H3
InChIKeyJMZJOBWOTAFQHW-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.77
Rot. Bonds6

About 2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine

2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine (PubChem CID 112591387) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine
PubChem CID112591387
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine
SMILESCC(C)(C)OCCC(CN)Cc1ccc(Br)cc1
InChIInChI=1S/C15H24BrNO/c1-15(2,3)18-9-8-13(11-17)10-12-4-6-14(16)7-5-12/h4-7,13H,8-11,17H2,1-3H3
InChIKeyJMZJOBWOTAFQHW-UHFFFAOYSA-N
XLogP3.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine (CID 112591387) is 2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine is CC(C)(C)OCCC(CN)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine?
The InChIKey is JMZJOBWOTAFQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-15(2,3)18-9-8-13(11-17)10-12-4-6-14(16)7-5-12/h4-7,13H,8-11,17H2,1-3H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine?
2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine has a molecular weight of 314.27 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine is sourced from PubChem (CID 112591387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).