N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine

C14H26N2S — CID 113410494

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
SMILESCc1cc(CNCCCNCC(C)C)sc1C
InChIInChI=1S/C14H26N2S/c1-11(2)9-15-6-5-7-16-10-14-8-12(3)13(4)17-14/h8,11,15-16H,5-7,9-10H2,1-4H3
InChIKeyILPJLUGAIHAXMO-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.09
Rot. Bonds8

About N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine

N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine (PubChem CID 113410494) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
PubChem CID113410494
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
SMILESCc1cc(CNCCCNCC(C)C)sc1C
InChIInChI=1S/C14H26N2S/c1-11(2)9-15-6-5-7-16-10-14-8-12(3)13(4)17-14/h8,11,15-16H,5-7,9-10H2,1-4H3
InChIKeyILPJLUGAIHAXMO-UHFFFAOYSA-N
XLogP3.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.09
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-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine (CID 113410494) is N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine is Cc1cc(CNCCCNCC(C)C)sc1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine?
The InChIKey is ILPJLUGAIHAXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-11(2)9-15-6-5-7-16-10-14-8-12(3)13(4)17-14/h8,11,15-16H,5-7,9-10H2,1-4H3.
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine?
N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine has a molecular weight of 254.44 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine is sourced from PubChem (CID 113410494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).