N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine

C15H22BrNO2 — CID 61390366

IUPACN-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(Br)c1OCC1CCOC1
InChIInChI=1S/C15H22BrNO2/c1-11(2)17-8-13-4-3-5-14(16)15(13)19-10-12-6-7-18-9-12/h3-5,11-12,17H,6-10H2,1-2H3
InChIKeyTWACHAOQDKVNRX-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.36
Rot. Bonds6

About N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine

N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine (PubChem CID 61390366) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
PubChem CID61390366
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC NameN-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(Br)c1OCC1CCOC1
InChIInChI=1S/C15H22BrNO2/c1-11(2)17-8-13-4-3-5-14(16)15(13)19-10-12-6-7-18-9-12/h3-5,11-12,17H,6-10H2,1-2H3
InChIKeyTWACHAOQDKVNRX-UHFFFAOYSA-N
XLogP3.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 61390168
N-[[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
CID 112610674
1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine
CID 54977250
N-[[3-methoxy-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 62386016
N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62385283
N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
CID 63045859
N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 65158931
N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63059411
N-[[3-methoxy-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63057940
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 61390427
(1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 97102481
N-[[3-methoxy-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63056604

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine (CID 61390366) is N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(Br)c1OCC1CCOC1.
What is the InChIKey of N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine?
The InChIKey is TWACHAOQDKVNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(2)17-8-13-4-3-5-14(16)15(13)19-10-12-6-7-18-9-12/h3-5,11-12,17H,6-10H2,1-2H3.
What are the key properties of N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine?
N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine has a molecular weight of 328.25 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 61390366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).