N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine

C13H17NO2S — CID 117204313

IUPACN-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine
SMILESCNCCCc1cccc2c1C=C(C)S2(=O)=O
InChIInChI=1S/C13H17NO2S/c1-10-9-12-11(6-4-8-14-2)5-3-7-13(12)17(10,15)16/h3,5,7,9,14H,4,6,8H2,1-2H3
InChIKeyPYQUARGFLSBIQN-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.99
Rot. Bonds4

About N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine

N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine (PubChem CID 117204313) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine
PubChem CID117204313
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine
SMILESCNCCCc1cccc2c1C=C(C)S2(=O)=O
InChIInChI=1S/C13H17NO2S/c1-10-9-12-11(6-4-8-14-2)5-3-7-13(12)17(10,15)16/h3,5,7,9,14H,4,6,8H2,1-2H3
InChIKeyPYQUARGFLSBIQN-UHFFFAOYSA-N
XLogP1.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)propan-1-amine
CID 117205341
N,2-dimethyl-6-[3-(methylamino)propyl]aniline
CID 143047575
2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117194411
3-[3-(methylamino)propyl]benzene-1,2-diol
CID 84732350
3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 117196783
N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)methanamine
CID 117184731
10-[3-(methylamino)propyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one
CID 24837507
3-(2,3-dimethoxyphenyl)-N-methylpropan-1-amine
CID 54776109
N-methyl-3-quinolin-8-ylpropan-1-amine
CID 70598005
3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117194973
3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 117195887
2-[2-[3-(methylamino)propyl]phenoxy]acetaldehyde
CID 59991777

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine?
The IUPAC name of N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine (CID 117204313) is N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine?
The canonical SMILES for N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine is CNCCCc1cccc2c1C=C(C)S2(=O)=O.
What is the InChIKey of N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine?
The InChIKey is PYQUARGFLSBIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-9-12-11(6-4-8-14-2)5-3-7-13(12)17(10,15)16/h3,5,7,9,14H,4,6,8H2,1-2H3.
What are the key properties of N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine?
N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine has a molecular weight of 251.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine is sourced from PubChem (CID 117204313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).