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

C13H24N2 — CID 142371415

IUPAC3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine
SMILESC=C/C=C\N=C(/CC)C(CCC)N(C)C
InChIInChI=1S/C13H24N2/c1-6-9-11-14-12(8-3)13(10-7-2)15(4)5/h6,9,11,13H,1,7-8,10H2,2-5H3/b11-9-,14-12+
InChIKeyKQNQWDJNMAUTAJ-ZUJJVJDASA-N
MW208.35 g/mol
LogP3.27
Rot. Bonds7

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

3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine (PubChem CID 142371415) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine
PubChem CID142371415
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine
SMILESC=C/C=C\N=C(/CC)C(CCC)N(C)C
InChIInChI=1S/C13H24N2/c1-6-9-11-14-12(8-3)13(10-7-2)15(4)5/h6,9,11,13H,1,7-8,10H2,2-5H3/b11-9-,14-12+
InChIKeyKQNQWDJNMAUTAJ-ZUJJVJDASA-N
XLogP3.27
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 53.27
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?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine (CID 142371415) is 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine is C=C/C=C\N=C(/CC)C(CCC)N(C)C.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine?
The InChIKey is KQNQWDJNMAUTAJ-ZUJJVJDASA-N. The full InChI is InChI=1S/C13H24N2/c1-6-9-11-14-12(8-3)13(10-7-2)15(4)5/h6,9,11,13H,1,7-8,10H2,2-5H3/b11-9-,14-12+.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine?
3-[(1Z)-buta-1,3-dienyl]imino-N,N-dimethylheptan-4-amine has a molecular weight of 208.35 g/mol, XLogP of 3.27, 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 is sourced from PubChem (CID 142371415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).