N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine

C16H24BrNO2 — CID 65158825

IUPACN-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)ccc1OCCCC1CCCO1
InChIInChI=1S/C16H24BrNO2/c1-2-18-12-13-11-14(17)7-8-16(13)20-10-4-6-15-5-3-9-19-15/h7-8,11,15,18H,2-6,9-10,12H2,1H3
InChIKeyCEMFLNAHBYNTSH-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.90
Rot. Bonds8

About N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine

N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine (PubChem CID 65158825) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine
PubChem CID65158825
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)ccc1OCCCC1CCCO1
InChIInChI=1S/C16H24BrNO2/c1-2-18-12-13-11-14(17)7-8-16(13)20-10-4-6-15-5-3-9-19-15/h7-8,11,15,18H,2-6,9-10,12H2,1H3
InChIKeyCEMFLNAHBYNTSH-UHFFFAOYSA-N
XLogP3.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29224673
N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 65158549
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 83146040
1-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]-N-methylmethanamine
CID 65158967
N-[[3-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 65158637
2-methyl-N-[[2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]propan-1-amine
CID 65158500
N-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 60883674
N-[(5-bromo-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292192
4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline
CID 81292324
N-[[5-bromo-2-(oxolan-2-ylmethoxy)-3-pyridinyl]methyl]ethanamine
CID 62292146
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 979558

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine (CID 65158825) is N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine is CCNCc1cc(Br)ccc1OCCCC1CCCO1.
What is the InChIKey of N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine?
The InChIKey is CEMFLNAHBYNTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-2-18-12-13-11-14(17)7-8-16(13)20-10-4-6-15-5-3-9-19-15/h7-8,11,15,18H,2-6,9-10,12H2,1H3.
What are the key properties of N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine?
N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine has a molecular weight of 342.28 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 65158825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).