N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine

C16H24BrNO2 — CID 82976457

IUPACN-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1OCC1CCOC1
InChIInChI=1S/C16H24BrNO2/c1-3-7-18-12(2)15-5-4-14(17)9-16(15)20-11-13-6-8-19-10-13/h4-5,9,12-13,18H,3,6-8,10-11H2,1-2H3
InChIKeyQMHQUWNBWBWKJB-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.92
Rot. Bonds7

About N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine

N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine (PubChem CID 82976457) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine
PubChem CID82976457
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1OCC1CCOC1
InChIInChI=1S/C16H24BrNO2/c1-3-7-18-12(2)15-5-4-14(17)9-16(15)20-11-13-6-8-19-10-13/h4-5,9,12-13,18H,3,6-8,10-11H2,1-2H3
InChIKeyQMHQUWNBWBWKJB-UHFFFAOYSA-N
XLogP3.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine
CID 102947868
N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 62386930
1-[4-bromo-2-(cyclobutylmethoxy)phenyl]-N-ethylethanamine
CID 102947699
(1R)-1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 63365892
1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 62378836
N-methyl-1-[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]ethanamine
CID 63639940
1-[5-bromo-2-[1-(propylamino)ethyl]phenoxy]propan-2-ol
CID 102947867
4-bromo-2-(oxolan-3-ylmethoxy)aniline
CID 65342327
N-[1-[2-(cyclopropylmethoxy)-4-methoxyphenyl]ethyl]propan-1-amine
CID 82000646
3-[(2,4-dibromophenoxy)methyl]oxolane
CID 91641548
1-[4-(oxolan-3-ylmethoxy)phenyl]-N-propylpropan-2-amine
CID 115495135
1-[[5-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 102947830

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine (CID 82976457) is N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Br)cc1OCC1CCOC1.
What is the InChIKey of N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is QMHQUWNBWBWKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-3-7-18-12(2)15-5-4-14(17)9-16(15)20-11-13-6-8-19-10-13/h4-5,9,12-13,18H,3,6-8,10-11H2,1-2H3.
What are the key properties of N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine?
N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 82976457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).