N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine

C14H20BrNO3S — CID 61390576

IUPACN-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20BrNO3S/c1-2-7-16-9-11-4-3-5-13(15)14(11)19-12-6-8-20(17,18)10-12/h3-5,12,16H,2,6-10H2,1H3
InChIKeyFNANOUYRLLNJNB-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.51
Rot. Bonds6

About N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine

N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine (PubChem CID 61390576) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
PubChem CID61390576
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC NameN-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20BrNO3S/c1-2-7-16-9-11-4-3-5-13(15)14(11)19-12-6-8-20(17,18)10-12/h3-5,12,16H,2,6-10H2,1H3
InChIKeyFNANOUYRLLNJNB-UHFFFAOYSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 61392040
N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
CID 54914729
1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine
CID 112608470
N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine
CID 107742118
N-[[2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]-2-methoxyethanamine
CID 63056655
N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine
CID 115961167
N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine
CID 63936416
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 61390654
N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine
CID 107687258
N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64739556
N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62385283
N-[[2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]-2-methylpropan-1-amine
CID 63056818

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine (CID 61390576) is N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine is CCCNCc1cccc(Br)c1OC1CCS(=O)(=O)C1.
What is the InChIKey of N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine?
The InChIKey is FNANOUYRLLNJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-2-7-16-9-11-4-3-5-13(15)14(11)19-12-6-8-20(17,18)10-12/h3-5,12,16H,2,6-10H2,1H3.
What are the key properties of N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine?
N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine has a molecular weight of 362.29 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 61390576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).