N'-buta-1,3-dienyl-N-methylmethanediamine

C6H12N2 — CID 163705888

IUPACN'-buta-1,3-dienyl-N-methylmethanediamine
SMILESC=CC=CNCNC
InChIInChI=1S/C6H12N2/c1-3-4-5-8-6-7-2/h3-5,7-8H,1,6H2,2H3
InChIKeyKFAPUYYOOIFEFD-UHFFFAOYSA-N
MW112.18 g/mol
LogP0.45
Rot. Bonds4

About N'-buta-1,3-dienyl-N-methylmethanediamine

N'-buta-1,3-dienyl-N-methylmethanediamine (PubChem CID 163705888) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is N'-buta-1,3-dienyl-N-methylmethanediamine.

Molecular Properties

Compound NameN'-buta-1,3-dienyl-N-methylmethanediamine
PubChem CID163705888
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC NameN'-buta-1,3-dienyl-N-methylmethanediamine
SMILESC=CC=CNCNC
InChIInChI=1S/C6H12N2/c1-3-4-5-8-6-7-2/h3-5,7-8H,1,6H2,2H3
InChIKeyKFAPUYYOOIFEFD-UHFFFAOYSA-N
XLogP0.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine
CID 167296665
N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine
CID 153204423
ethane;N-methyl-N'-[(Z)-prop-1-enyl]methanediamine
CID 143466587
(1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine
CID 142100903
(1Z,3Z)-N-butylhexa-1,3,5-trien-1-amine
CID 89185045
N-methyldeca-1,3,5,7,9-pentaen-1-amine
CID 59952276
(1Z)-N-methoxybuta-1,3-dien-1-amine
CID 146939245
N-(methylaminomethyl)formamide
CID 20608441
ethane;(3Z)-N-methyl-2-methyliminohexa-3,5-dien-1-amine
CID 142087922
(2Z,4Z)-N-[(1E,3Z)-hexa-1,3,5-trienyl]hexa-2,4-dien-1-amine
CID 146687840
ethane;(3Z)-hexa-1,3,5-triene;propane
CID 142062128
(1Z,3Z)-N-[(1-methylcyclopentyl)methyl]hexa-1,3,5-trien-1-amine
CID 162727015

Frequently Asked Questions

What is the IUPAC name of N'-buta-1,3-dienyl-N-methylmethanediamine?
The IUPAC name of N'-buta-1,3-dienyl-N-methylmethanediamine (CID 163705888) is N'-buta-1,3-dienyl-N-methylmethanediamine.
What is the SMILES notation for N'-buta-1,3-dienyl-N-methylmethanediamine?
The canonical SMILES for N'-buta-1,3-dienyl-N-methylmethanediamine is C=CC=CNCNC.
What is the InChIKey of N'-buta-1,3-dienyl-N-methylmethanediamine?
The InChIKey is KFAPUYYOOIFEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-3-4-5-8-6-7-2/h3-5,7-8H,1,6H2,2H3.
What are the key properties of N'-buta-1,3-dienyl-N-methylmethanediamine?
N'-buta-1,3-dienyl-N-methylmethanediamine has a molecular weight of 112.18 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-buta-1,3-dienyl-N-methylmethanediamine is sourced from PubChem (CID 163705888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).