N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine

C17H27BrN2 — CID 63566560

IUPACN-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Br)cc1N1CCCCCC1
InChIInChI=1S/C17H27BrN2/c1-17(2,3)19-13-14-8-9-15(18)12-16(14)20-10-6-4-5-7-11-20/h8-9,12,19H,4-7,10-11,13H2,1-3H3
InChIKeyAZEKNQPVXDGIEZ-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.72
Rot. Bonds3

About N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine

N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63566560) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine
PubChem CID63566560
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC NameN-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Br)cc1N1CCCCCC1
InChIInChI=1S/C17H27BrN2/c1-17(2,3)19-13-14-8-9-15(18)12-16(14)20-10-6-4-5-7-11-20/h8-9,12,19H,4-7,10-11,13H2,1-3H3
InChIKeyAZEKNQPVXDGIEZ-UHFFFAOYSA-N
XLogP4.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine (CID 63566560) is N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(Br)cc1N1CCCCCC1.
What is the InChIKey of N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is AZEKNQPVXDGIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-17(2,3)19-13-14-8-9-15(18)12-16(14)20-10-6-4-5-7-11-20/h8-9,12,19H,4-7,10-11,13H2,1-3H3.
What are the key properties of N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine?
N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 339.32 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63566560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).