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

C13H18BrNO3S — CID 47158153

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESCOc1ccc(Br)cc1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO3S/c1-18-13-3-2-12(14)6-11(13)8-15-7-10-4-5-19(16,17)9-10/h2-3,6,10,15H,4-5,7-9H2,1H3
InChIKeySXHWZQDKLKEBIQ-UHFFFAOYSA-N
MW348.26 g/mol
LogP1.98
Rot. Bonds5

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

N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 47158153) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID47158153
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESCOc1ccc(Br)cc1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO3S/c1-18-13-3-2-12(14)6-11(13)8-15-7-10-4-5-19(16,17)9-10/h2-3,6,10,15H,4-5,7-9H2,1H3
InChIKeySXHWZQDKLKEBIQ-UHFFFAOYSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(5-bromo-2-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106126796
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide
CID 78987536
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166210
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924079
methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate
CID 102766551
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]methanamine
CID 60733291
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylpiperazin-2-yl)methanamine
CID 115238664
2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222898
N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 95932163
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (CID 47158153) is N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is COc1ccc(Br)cc1CNCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is SXHWZQDKLKEBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-18-13-3-2-12(14)6-11(13)8-15-7-10-4-5-19(16,17)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-(1,1-dioxothiolan-3-yl)methanamine?
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 348.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 47158153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).