1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine

C12H28N2 — CID 62434112

IUPAC1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine
SMILESCCNCCC(C)N(C)C(CC)CC
InChIInChI=1S/C12H28N2/c1-6-12(7-2)14(5)11(4)9-10-13-8-3/h11-13H,6-10H2,1-5H3
InChIKeyZQMKSVZSLITYDC-UHFFFAOYSA-N
MW200.37 g/mol
LogP2.49
Rot. Bonds8

About 1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine

1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine (PubChem CID 62434112) has the molecular formula C12H28N2 and a molecular weight of 200.37 g/mol. Its IUPAC name is 1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine
PubChem CID62434112
Molecular FormulaC12H28N2
Molecular Weight200.37 g/mol
Exact Mass200.23
IUPAC Name1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine
SMILESCCNCCC(C)N(C)C(CC)CC
InChIInChI=1S/C12H28N2/c1-6-12(7-2)14(5)11(4)9-10-13-8-3/h11-13H,6-10H2,1-5H3
InChIKeyZQMKSVZSLITYDC-UHFFFAOYSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine (CID 62434112) is 1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine is CCNCCC(C)N(C)C(CC)CC.
What is the InChIKey of 1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine?
The InChIKey is ZQMKSVZSLITYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2/c1-6-12(7-2)14(5)11(4)9-10-13-8-3/h11-13H,6-10H2,1-5H3.
What are the key properties of 1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine?
1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine has a molecular weight of 200.37 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-methyl-3-N-pentan-3-ylbutane-1,3-diamine is sourced from PubChem (CID 62434112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).