3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine

C13H26N2 — CID 79069459

IUPAC3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine
SMILESC#CCC(NC)C(C)(CC)N(CC)CC
InChIInChI=1S/C13H26N2/c1-7-11-12(14-6)13(5,8-2)15(9-3)10-4/h1,12,14H,8-11H2,2-6H3
InChIKeyPQHBMOLHYKYUBW-UHFFFAOYSA-N
MW210.37 g/mol
LogP2.11
Rot. Bonds7

About 3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine

3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine (PubChem CID 79069459) has the molecular formula C13H26N2 and a molecular weight of 210.37 g/mol. Its IUPAC name is 3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine.

Molecular Properties

Compound Name3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine
PubChem CID79069459
Molecular FormulaC13H26N2
Molecular Weight210.37 g/mol
Exact Mass210.21
IUPAC Name3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine
SMILESC#CCC(NC)C(C)(CC)N(CC)CC
InChIInChI=1S/C13H26N2/c1-7-11-12(14-6)13(5,8-2)15(9-3)10-4/h1,12,14H,8-11H2,2-6H3
InChIKeyPQHBMOLHYKYUBW-UHFFFAOYSA-N
XLogP2.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine?
The IUPAC name of 3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine (CID 79069459) is 3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine.
What is the SMILES notation for 3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine?
The canonical SMILES for 3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine is C#CCC(NC)C(C)(CC)N(CC)CC.
What is the InChIKey of 3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine?
The InChIKey is PQHBMOLHYKYUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2/c1-7-11-12(14-6)13(5,8-2)15(9-3)10-4/h1,12,14H,8-11H2,2-6H3.
What are the key properties of 3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine?
3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine has a molecular weight of 210.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-diethyl-4-N,3-dimethylhept-6-yne-3,4-diamine is sourced from PubChem (CID 79069459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).