1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine

C₁₃H₂₃ClN₂S — CID 113285419

About 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine

1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine (PubChem CID 113285419) has the molecular formula C₁₃H₂₃ClN₂S and a molecular weight of 274.86 g/mol. Its IUPAC name is 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
• PubChem CID: 113285419
• Molecular Formula: C₁₃H₂₃ClN₂S
• Molecular Weight: 274.86 g/mol
• Exact Mass: 274.13
• IUPAC Name: 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
• SMILES: CC(C)C(N)CCN(C)C(C)c1ccc(Cl)s1
• InChI: InChI=1S/C13H23ClN2S/c1-9(2)11(15)7-8-16(4)10(3)12-5-6-13(14)17-12/h5-6,9-11H,7-8,15H2,1-4H3
• InChIKey: HMLOZBSKHJJANE-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.86
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine?

The IUPAC name of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine (CID 113285419) is 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine.

What is the SMILES notation for 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine?

The canonical SMILES for 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine is CC(C)C(N)CCN(C)C(C)c1ccc(Cl)s1.

What is the InChIKey of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine?

The InChIKey is HMLOZBSKHJJANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2S/c1-9(2)11(15)7-8-16(4)10(3)12-5-6-13(14)17-12/h5-6,9-11H,7-8,15H2,1-4H3.

What are the key properties of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine?

1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine has a molecular weight of 274.86 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine is sourced from PubChem (CID 113285419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 113285419 — identifiers, structure, computed properties (public domain)

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