N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

C13H18BrNO3S — CID 81039565

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESCOc1ccc(CNCC2CCCS2(=O)=O)cc1Br
InChIInChI=1S/C13H18BrNO3S/c1-18-13-5-4-10(7-12(13)14)8-15-9-11-3-2-6-19(11,16)17/h4-5,7,11,15H,2-3,6,8-9H2,1H3
InChIKeyNHPNVEPNYHZMBE-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.12
Rot. Bonds5

About N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (PubChem CID 81039565) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
PubChem CID81039565
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESCOc1ccc(CNCC2CCCS2(=O)=O)cc1Br
InChIInChI=1S/C13H18BrNO3S/c1-18-13-5-4-10(7-12(13)14)8-15-9-11-3-2-6-19(11,16)17/h4-5,7,11,15H,2-3,6,8-9H2,1H3
InChIKeyNHPNVEPNYHZMBE-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine
CID 81039723
2-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929394
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038606
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine
CID 81039512
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine
CID 63681912
1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine
CID 81040864
N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81041699
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 81038578
N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038401
4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol
CID 81039047
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-cyclopropylpropanamide
CID 78977857

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (CID 81039565) is N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is COc1ccc(CNCC2CCCS2(=O)=O)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The InChIKey is NHPNVEPNYHZMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-18-13-5-4-10(7-12(13)14)8-15-9-11-3-2-6-19(11,16)17/h4-5,7,11,15H,2-3,6,8-9H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine has a molecular weight of 348.26 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is sourced from PubChem (CID 81039565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).