1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine

C17H26BrNO — CID 62600989

IUPAC1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine
SMILESCCCNC(Cc1cccc(Br)c1)CC1CCOCC1
InChIInChI=1S/C17H26BrNO/c1-2-8-19-17(12-14-6-9-20-10-7-14)13-15-4-3-5-16(18)11-15/h3-5,11,14,17,19H,2,6-10,12-13H2,1H3
InChIKeyNUJXJNGLQLURRR-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.18
Rot. Bonds7

About 1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine

1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine (PubChem CID 62600989) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine
PubChem CID62600989
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine
SMILESCCCNC(Cc1cccc(Br)c1)CC1CCOCC1
InChIInChI=1S/C17H26BrNO/c1-2-8-19-17(12-14-6-9-20-10-7-14)13-15-4-3-5-16(18)11-15/h3-5,11,14,17,19H,2,6-10,12-13H2,1H3
InChIKeyNUJXJNGLQLURRR-UHFFFAOYSA-N
XLogP4.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-bromophenyl)-1-(oxan-4-yl)ethyl]propan-1-amine
CID 62907601
1-(3,4-difluorophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine
CID 115846981
1-(4-bromophenyl)-3-(oxolan-3-yl)-N-propylpropan-2-amine
CID 103987520
1-(oxan-4-yl)-4-phenyl-N-propylbutan-2-amine
CID 62600838
1-cycloheptyl-3-(3-methylphenyl)-N-propylpropan-2-amine
CID 114458153
N-[2-(3-bromophenyl)-1-cyclohexylethyl]propan-1-amine
CID 55020965
4-[2-(3-bromophenyl)-1-chloroethyl]oxane
CID 63016306
1-(oxan-4-yl)-N-propyl-3-pyridin-2-ylpropan-2-amine
CID 62600579
1-(3-bromophenyl)-3-(furan-2-yl)-N-propylpropan-2-amine
CID 83174817
1-(3-bromophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65128704
1-(3-bromophenyl)-N-propyl-3-pyridin-3-ylpropan-2-amine
CID 62552254
1-(3-bromophenyl)-4-methylidene-N-propylhexan-2-amine
CID 66047440

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine (CID 62600989) is 1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine is CCCNC(Cc1cccc(Br)c1)CC1CCOCC1.
What is the InChIKey of 1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine?
The InChIKey is NUJXJNGLQLURRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-2-8-19-17(12-14-6-9-20-10-7-14)13-15-4-3-5-16(18)11-15/h3-5,11,14,17,19H,2,6-10,12-13H2,1H3.
What are the key properties of 1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine?
1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine has a molecular weight of 340.31 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine is sourced from PubChem (CID 62600989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).