N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine

C15H22BrNOS — CID 107295157

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCCCOc1ccc(Br)cc1CNCC1CCSC1
InChIInChI=1S/C15H22BrNOS/c1-2-6-18-15-4-3-14(16)8-13(15)10-17-9-12-5-7-19-11-12/h3-4,8,12,17H,2,5-7,9-11H2,1H3
InChIKeyMOWQOXGHUAIPNE-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.08
Rot. Bonds7

About N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine

N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107295157) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107295157
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCCCOc1ccc(Br)cc1CNCC1CCSC1
InChIInChI=1S/C15H22BrNOS/c1-2-6-18-15-4-3-14(16)8-13(15)10-17-9-12-5-7-19-11-12/h3-4,8,12,17H,2,5-7,9-11H2,1H3
InChIKeyMOWQOXGHUAIPNE-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166210
N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine
CID 63478976
2-[[(5-bromo-2-propoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929093
N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131948
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 113227437
N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241663
N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29224673
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 115614925
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
4-[[(5-bromo-2-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106126796
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine (CID 107295157) is N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine is CCCOc1ccc(Br)cc1CNCC1CCSC1.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is MOWQOXGHUAIPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-2-6-18-15-4-3-14(16)8-13(15)10-17-9-12-5-7-19-11-12/h3-4,8,12,17H,2,5-7,9-11H2,1H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 344.32 g/mol, XLogP of 4.08, 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-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107295157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).