N'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine

C7H14N2 — CID 87420335

IUPACN'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine
SMILESC=C(C)/C=C\NCCN
InChIInChI=1S/C7H14N2/c1-7(2)3-5-9-6-4-8/h3,5,9H,1,4,6,8H2,2H3/b5-3-
InChIKeyIZOQTMMOENMHFF-HYXAFXHYSA-N
MW126.20 g/mol
LogP0.62
Rot. Bonds4

About N'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine

N'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine (PubChem CID 87420335) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is N'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine
PubChem CID87420335
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC NameN'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine
SMILESC=C(C)/C=C\NCCN
InChIInChI=1S/C7H14N2/c1-7(2)3-5-9-6-4-8/h3,5,9H,1,4,6,8H2,2H3/b5-3-
InChIKeyIZOQTMMOENMHFF-HYXAFXHYSA-N
XLogP0.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine?
The IUPAC name of N'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine (CID 87420335) is N'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine is C=C(C)/C=C\NCCN.
What is the InChIKey of N'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine?
The InChIKey is IZOQTMMOENMHFF-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H14N2/c1-7(2)3-5-9-6-4-8/h3,5,9H,1,4,6,8H2,2H3/b5-3-.
What are the key properties of N'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine?
N'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine has a molecular weight of 126.20 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine is sourced from PubChem (CID 87420335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).