3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine

C16H32N2 — CID 79068530

IUPAC3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine
SMILESCC#CCC(NCCC)C(C)(CC)N(CC)CC
InChIInChI=1S/C16H32N2/c1-7-12-13-15(17-14-8-2)16(6,9-3)18(10-4)11-5/h15,17H,8-11,13-14H2,1-6H3
InChIKeyDFWLNAJUCNFADK-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.28
Rot. Bonds9

About 3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine

3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine (PubChem CID 79068530) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine.

Molecular Properties

Compound Name3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine
PubChem CID79068530
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine
SMILESCC#CCC(NCCC)C(C)(CC)N(CC)CC
InChIInChI=1S/C16H32N2/c1-7-12-13-15(17-14-8-2)16(6,9-3)18(10-4)11-5/h15,17H,8-11,13-14H2,1-6H3
InChIKeyDFWLNAJUCNFADK-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.28
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-methyl-4-N-propyloct-6-yne-3,4-diamine?
The IUPAC name of 3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine (CID 79068530) is 3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine.
What is the SMILES notation for 3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine?
The canonical SMILES for 3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine is CC#CCC(NCCC)C(C)(CC)N(CC)CC.
What is the InChIKey of 3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine?
The InChIKey is DFWLNAJUCNFADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-7-12-13-15(17-14-8-2)16(6,9-3)18(10-4)11-5/h15,17H,8-11,13-14H2,1-6H3.
What are the key properties of 3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine?
3-N,3-N-diethyl-3-methyl-4-N-propyloct-6-yne-3,4-diamine has a molecular weight of 252.45 g/mol, XLogP of 3.28, 9 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-methyl-4-N-propyloct-6-yne-3,4-diamine is sourced from PubChem (CID 79068530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).