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

C12H24N2 — CID 79068904

IUPAC3-N,3-N-diethyl-3-methylhept-6-yne-3,4-diamine
SMILESC#CCC(N)C(C)(CC)N(CC)CC
InChIInChI=1S/C12H24N2/c1-6-10-11(13)12(5,7-2)14(8-3)9-4/h1,11H,7-10,13H2,2-5H3
InChIKeyLNSDQMFBOCJBOB-UHFFFAOYSA-N
MW196.34 g/mol
LogP1.85
Rot. Bonds6

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

3-N,3-N-diethyl-3-methylhept-6-yne-3,4-diamine (PubChem CID 79068904) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 3-N,3-N-diethyl-3-methylhept-6-yne-3,4-diamine.

Molecular Properties

Compound Name3-N,3-N-diethyl-3-methylhept-6-yne-3,4-diamine
PubChem CID79068904
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name3-N,3-N-diethyl-3-methylhept-6-yne-3,4-diamine
SMILESC#CCC(N)C(C)(CC)N(CC)CC
InChIInChI=1S/C12H24N2/c1-6-10-11(13)12(5,7-2)14(8-3)9-4/h1,11H,7-10,13H2,2-5H3
InChIKeyLNSDQMFBOCJBOB-UHFFFAOYSA-N
XLogP1.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 51.85
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-3-methylhept-6-yne-3,4-diamine?
The IUPAC name of 3-N,3-N-diethyl-3-methylhept-6-yne-3,4-diamine (CID 79068904) is 3-N,3-N-diethyl-3-methylhept-6-yne-3,4-diamine.
What is the SMILES notation for 3-N,3-N-diethyl-3-methylhept-6-yne-3,4-diamine?
The canonical SMILES for 3-N,3-N-diethyl-3-methylhept-6-yne-3,4-diamine is C#CCC(N)C(C)(CC)N(CC)CC.
What is the InChIKey of 3-N,3-N-diethyl-3-methylhept-6-yne-3,4-diamine?
The InChIKey is LNSDQMFBOCJBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-6-10-11(13)12(5,7-2)14(8-3)9-4/h1,11H,7-10,13H2,2-5H3.
What are the key properties of 3-N,3-N-diethyl-3-methylhept-6-yne-3,4-diamine?
3-N,3-N-diethyl-3-methylhept-6-yne-3,4-diamine has a molecular weight of 196.34 g/mol, XLogP of 1.85, 6 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-3-methylhept-6-yne-3,4-diamine is sourced from PubChem (CID 79068904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).