N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine

C16H24BrNO2 — CID 62385283

IUPACN-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OCC1CCOCC1
InChIInChI=1S/C16H24BrNO2/c1-2-8-18-11-14-4-3-5-15(17)16(14)20-12-13-6-9-19-10-7-13/h3-5,13,18H,2,6-12H2,1H3
InChIKeyQZHLNNMMDOVJJL-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.75
Rot. Bonds7

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

N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine (PubChem CID 62385283) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine
PubChem CID62385283
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OCC1CCOCC1
InChIInChI=1S/C16H24BrNO2/c1-2-8-18-11-14-4-3-5-15(17)16(14)20-12-13-6-9-19-10-7-13/h3-5,13,18H,2,6-12H2,1H3
InChIKeyQZHLNNMMDOVJJL-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
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-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63059411
1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 61390168
N-[[3-ethoxy-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 61311100
N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
CID 61390366
N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine
CID 63936416
N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine
CID 59724543
N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390702
N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 61390672
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62699146
N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine
CID 55193645
N-[[3-bromo-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390561

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine (CID 62385283) is N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cccc(Br)c1OCC1CCOCC1.
What is the InChIKey of N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is QZHLNNMMDOVJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-2-8-18-11-14-4-3-5-15(17)16(14)20-12-13-6-9-19-10-7-13/h3-5,13,18H,2,6-12H2,1H3.
What are the key properties of N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine?
N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 62385283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).