N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine

C13H18BrNO2S — CID 95932163

IUPACN-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
SMILESCc1cc(CNC[C@H]2CCS(=O)(=O)C2)ccc1Br
InChIInChI=1S/C13H18BrNO2S/c1-10-6-11(2-3-13(10)14)7-15-8-12-4-5-18(16,17)9-12/h2-3,6,12,15H,4-5,7-9H2,1H3/t12-/m1/s1
InChIKeyDUTVOLSJCIFJGE-GFCCVEGCSA-N
MW332.26 g/mol
LogP2.28
Rot. Bonds4

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

N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 95932163) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
PubChem CID95932163
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
SMILESCc1cc(CNC[C@H]2CCS(=O)(=O)C2)ccc1Br
InChIInChI=1S/C13H18BrNO2S/c1-10-6-11(2-3-13(10)14)7-15-8-12-4-5-18(16,17)9-12/h2-3,6,12,15H,4-5,7-9H2,1H3/t12-/m1/s1
InChIKeyDUTVOLSJCIFJGE-GFCCVEGCSA-N
XLogP2.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine
CID 167841675
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
CID 60732747
N-[(4-bromo-3-methylphenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 66472811
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 60733467
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]methanamine
CID 60733380
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]methanamine
CID 60733291
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide
CID 55026135
methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate
CID 102766551
1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 114936682
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 47158153
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile
CID 63881915
4-[(cyclopropylmethylamino)methyl]-2-methylaniline
CID 61150758

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine (CID 95932163) is N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine is Cc1cc(CNC[C@H]2CCS(=O)(=O)C2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is DUTVOLSJCIFJGE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-10-6-11(2-3-13(10)14)7-15-8-12-4-5-18(16,17)9-12/h2-3,6,12,15H,4-5,7-9H2,1H3/t12-/m1/s1.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 332.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 95932163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).