1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine

C17H26BrNO — CID 104993778

IUPAC1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
SMILESCCCNC(CCC1CCCO1)c1ccc(C)c(Br)c1
InChIInChI=1S/C17H26BrNO/c1-3-10-19-17(9-8-15-5-4-11-20-15)14-7-6-13(2)16(18)12-14/h6-7,12,15,17,19H,3-5,8-11H2,1-2H3
InChIKeyKXJGFAXYXFAXHG-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.76
Rot. Bonds7

About 1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine

1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine (PubChem CID 104993778) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
PubChem CID104993778
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
SMILESCCCNC(CCC1CCCO1)c1ccc(C)c(Br)c1
InChIInChI=1S/C17H26BrNO/c1-3-10-19-17(9-8-15-5-4-11-20-15)14-7-6-13(2)16(18)12-14/h6-7,12,15,17,19H,3-5,8-11H2,1-2H3
InChIKeyKXJGFAXYXFAXHG-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156280
1-(3-bromo-4-methoxyphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156181
1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 104993732
1-(5-bromothiophen-3-yl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 105156974
3-(oxolan-2-yl)-N-propyl-1-(4-propylphenyl)propan-1-amine
CID 65156384
1-(3-ethylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 105018462
[1-(3-bromo-4-methylphenyl)-4-(oxolan-2-yl)butyl]hydrazine
CID 105314055
1-(3,5-dichlorophenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 104993774
1-(3-methoxyphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65167020
1-(3-bromofuran-2-yl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 115861250
3-(oxolan-2-yl)-N-propyl-1-thiophen-3-ylpropan-1-amine
CID 65166768
N-ethyl-1-(3-fluoro-4-methylphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 65166981

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine (CID 104993778) is 1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine is CCCNC(CCC1CCCO1)c1ccc(C)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine?
The InChIKey is KXJGFAXYXFAXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-3-10-19-17(9-8-15-5-4-11-20-15)14-7-6-13(2)16(18)12-14/h6-7,12,15,17,19H,3-5,8-11H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine?
1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine has a molecular weight of 340.31 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 104993778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).