N'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine

C8H16N2 — CID 59547394

IUPACN'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine
SMILESC=C(C)C(=C)NCCCN
InChIInChI=1S/C8H16N2/c1-7(2)8(3)10-6-4-5-9/h10H,1,3-6,9H2,2H3
InChIKeyHEUCQKBTUBDIMF-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.01
Rot. Bonds5

About N'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine

N'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine (PubChem CID 59547394) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is N'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine
PubChem CID59547394
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC NameN'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine
SMILESC=C(C)C(=C)NCCCN
InChIInChI=1S/C8H16N2/c1-7(2)8(3)10-6-4-5-9/h10H,1,3-6,9H2,2H3
InChIKeyHEUCQKBTUBDIMF-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': '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'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine?
The IUPAC name of N'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine (CID 59547394) is N'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine is C=C(C)C(=C)NCCCN.
What is the InChIKey of N'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine?
The InChIKey is HEUCQKBTUBDIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-7(2)8(3)10-6-4-5-9/h10H,1,3-6,9H2,2H3.
What are the key properties of N'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine?
N'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-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 N'-(3-methylbuta-1,3-dien-2-yl)propane-1,3-diamine is sourced from PubChem (CID 59547394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).