N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

C15H22BrNO2 — CID 29224673

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCCCOc1ccc(Br)cc1CNC[C@@H]1CCCO1
InChIInChI=1S/C15H22BrNO2/c1-2-7-19-15-6-5-13(16)9-12(15)10-17-11-14-4-3-8-18-14/h5-6,9,14,17H,2-4,7-8,10-11H2,1H3/t14-/m0/s1
InChIKeyRHLAIKKTGWHHCF-AWEZNQCLSA-N
MW328.25 g/mol
LogP3.51
Rot. Bonds7

About N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 29224673) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID29224673
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCCCOc1ccc(Br)cc1CNC[C@@H]1CCCO1
InChIInChI=1S/C15H22BrNO2/c1-2-7-19-15-6-5-13(16)9-12(15)10-17-11-14-4-3-8-18-14/h5-6,9,14,17H,2-4,7-8,10-11H2,1H3/t14-/m0/s1
InChIKeyRHLAIKKTGWHHCF-AWEZNQCLSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine
CID 65158825
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 979558
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 27137804
N-[(2,5-dibromophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 114369310
2-[[(5-bromo-2-propoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929093
N-[(2-butoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46736211
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 113227437
N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 65158549
N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241663
N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine
CID 63478976
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295157
2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
CID 7394850

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 29224673) is N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is CCCOc1ccc(Br)cc1CNC[C@@H]1CCCO1.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is RHLAIKKTGWHHCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-2-7-19-15-6-5-13(16)9-12(15)10-17-11-14-4-3-8-18-14/h5-6,9,14,17H,2-4,7-8,10-11H2,1H3/t14-/m0/s1.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 328.25 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 29224673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).