1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine

C8H16N2 — CID 88645132

IUPAC1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine
SMILESC=CCC(C=C)NC(C)N
InChIInChI=1S/C8H16N2/c1-4-6-8(5-2)10-7(3)9/h4-5,7-8,10H,1-2,6,9H2,3H3
InChIKeyDQFUEWXQTFLMKK-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.01
Rot. Bonds5

About 1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine

1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine (PubChem CID 88645132) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine
PubChem CID88645132
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine
SMILESC=CCC(C=C)NC(C)N
InChIInChI=1S/C8H16N2/c1-4-6-8(5-2)10-7(3)9/h4-5,7-8,10H,1-2,6,9H2,3H3
InChIKeyDQFUEWXQTFLMKK-UHFFFAOYSA-N
XLogP1.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 18924185
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CID 21051436
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CID 21205791
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CID 21889381
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CID 55287632
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Frequently Asked Questions

What is the IUPAC name of 1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine?
The IUPAC name of 1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine (CID 88645132) is 1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine.
What is the SMILES notation for 1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine?
The canonical SMILES for 1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine is C=CCC(C=C)NC(C)N.
What is the InChIKey of 1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine?
The InChIKey is DQFUEWXQTFLMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-4-6-8(5-2)10-7(3)9/h4-5,7-8,10H,1-2,6,9H2,3H3.
What are the key properties of 1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine?
1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine has a molecular weight of 140.23 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-hexa-1,5-dien-3-ylethane-1,1-diamine is sourced from PubChem (CID 88645132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).