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

C13H18BrNOS — CID 107166210

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCOc1ccc(Br)cc1CNCC1CCSC1
InChIInChI=1S/C13H18BrNOS/c1-16-13-3-2-12(14)6-11(13)8-15-7-10-4-5-17-9-10/h2-3,6,10,15H,4-5,7-9H2,1H3
InChIKeyNYQDDNMCJHURPQ-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.30
Rot. Bonds5

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

N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107166210) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107166210
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCOc1ccc(Br)cc1CNCC1CCSC1
InChIInChI=1S/C13H18BrNOS/c1-16-13-3-2-12(14)6-11(13)8-15-7-10-4-5-17-9-10/h2-3,6,10,15H,4-5,7-9H2,1H3
InChIKeyNYQDDNMCJHURPQ-UHFFFAOYSA-N
XLogP3.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295157
4-[[(5-bromo-2-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106126796
N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131948
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 47158153
N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine
CID 125142903
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107132181
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 43088568
N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132101
3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine (CID 107166210) is N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine is COc1ccc(Br)cc1CNCC1CCSC1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is NYQDDNMCJHURPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-16-13-3-2-12(14)6-11(13)8-15-7-10-4-5-17-9-10/h2-3,6,10,15H,4-5,7-9H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 316.26 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107166210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).