N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine

C16H24BrNO — CID 62907138

IUPACN-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(Cc2cccc(Br)c2)CCOCC1
InChIInChI=1S/C16H24BrNO/c1-13(2)18-12-16(6-8-19-9-7-16)11-14-4-3-5-15(17)10-14/h3-5,10,13,18H,6-9,11-12H2,1-2H3
InChIKeyQHYOMIXVKGZOAW-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.79
Rot. Bonds5

About N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine

N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine (PubChem CID 62907138) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine
PubChem CID62907138
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(Cc2cccc(Br)c2)CCOCC1
InChIInChI=1S/C16H24BrNO/c1-13(2)18-12-16(6-8-19-9-7-16)11-14-4-3-5-15(17)10-14/h3-5,10,13,18H,6-9,11-12H2,1-2H3
InChIKeyQHYOMIXVKGZOAW-UHFFFAOYSA-N
XLogP3.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine (CID 62907138) is N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine is CC(C)NCC1(Cc2cccc(Br)c2)CCOCC1.
What is the InChIKey of N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine?
The InChIKey is QHYOMIXVKGZOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-13(2)18-12-16(6-8-19-9-7-16)11-14-4-3-5-15(17)10-14/h3-5,10,13,18H,6-9,11-12H2,1-2H3.
What are the key properties of N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine?
N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine has a molecular weight of 326.28 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 62907138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).