3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane

C17H36N2 — CID 142371414

IUPAC3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane
SMILESC=C/C=C\N=C(/CC)C(CCC)N(C)C.CC.CC
InChIInChI=1S/C13H24N2.2C2H6/c1-6-9-11-14-12(8-3)13(10-7-2)15(4)5;2*1-2/h6,9,11,13H,1,7-8,10H2,2-5H3;2*1-2H3/b11-9-,14-12+;;
InChIKeyYOCRADOWVDKTBZ-LXPAZSHRSA-N
MW268.49 g/mol
LogP5.32
Rot. Bonds7

About 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane

3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane (PubChem CID 142371414) has the molecular formula C17H36N2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane
PubChem CID142371414
Molecular FormulaC17H36N2
Molecular Weight268.49 g/mol
Exact Mass268.29
IUPAC Name3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane
SMILESC=C/C=C\N=C(/CC)C(CCC)N(C)C.CC.CC
InChIInChI=1S/C13H24N2.2C2H6/c1-6-9-11-14-12(8-3)13(10-7-2)15(4)5;2*1-2/h6,9,11,13H,1,7-8,10H2,2-5H3;2*1-2H3/b11-9-,14-12+;;
InChIKeyYOCRADOWVDKTBZ-LXPAZSHRSA-N
XLogP5.32
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane (CID 142371414) is 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane is C=C/C=C\N=C(/CC)C(CCC)N(C)C.CC.CC.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane?
The InChIKey is YOCRADOWVDKTBZ-LXPAZSHRSA-N. The full InChI is InChI=1S/C13H24N2.2C2H6/c1-6-9-11-14-12(8-3)13(10-7-2)15(4)5;2*1-2/h6,9,11,13H,1,7-8,10H2,2-5H3;2*1-2H3/b11-9-,14-12+;;.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane?
3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane has a molecular weight of 268.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine;ethane is sourced from PubChem (CID 142371414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).