N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine

C12H18N2S — CID 79221945

IUPACN'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine
SMILESNCCCNCC1Cc2ccccc2S1
InChIInChI=1S/C12H18N2S/c13-6-3-7-14-9-11-8-10-4-1-2-5-12(10)15-11/h1-2,4-5,11,14H,3,6-9,13H2
InChIKeyWBQVXUNMLHVELK-UHFFFAOYSA-N
MW222.36 g/mol
LogP1.64
Rot. Bonds5

About N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine

N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine (PubChem CID 79221945) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine
PubChem CID79221945
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC NameN'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine
SMILESNCCCNCC1Cc2ccccc2S1
InChIInChI=1S/C12H18N2S/c13-6-3-7-14-9-11-8-10-4-1-2-5-12(10)15-11/h1-2,4-5,11,14H,3,6-9,13H2
InChIKeyWBQVXUNMLHVELK-UHFFFAOYSA-N
XLogP1.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine (CID 79221945) is N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine is NCCCNCC1Cc2ccccc2S1.
What is the InChIKey of N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine?
The InChIKey is WBQVXUNMLHVELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c13-6-3-7-14-9-11-8-10-4-1-2-5-12(10)15-11/h1-2,4-5,11,14H,3,6-9,13H2.
What are the key properties of N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine?
N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine has a molecular weight of 222.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 79221945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).