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

C7H14N2 — CID 90261773

IUPACN'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine
SMILESC=C(C)C(=C)NCCN
InChIInChI=1S/C7H14N2/c1-6(2)7(3)9-5-4-8/h9H,1,3-5,8H2,2H3
InChIKeyPQHKGTJMPMIAOL-UHFFFAOYSA-N
MW126.20 g/mol
LogP0.62
Rot. Bonds4

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

N'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine (PubChem CID 90261773) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is N'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine
PubChem CID90261773
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC NameN'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine
SMILESC=C(C)C(=C)NCCN
InChIInChI=1S/C7H14N2/c1-6(2)7(3)9-5-4-8/h9H,1,3-5,8H2,2H3
InChIKeyPQHKGTJMPMIAOL-UHFFFAOYSA-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': 'polyene', 'substructure': 'N/A'}

Analyze N'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;2-methylprop-1-ene
CID 88832699
N'-[(Z)-but-2-en-2-yl]ethane-1,2-diamine
CID 55288959
N-(2-aminoethyl)acetamide;ethanamine
CID 142425997
(Z)-3-amino-2-(2-aminoethylamino)but-2-enal
CID 134517746
N-(2-aminoethyl)-2-methylidenebutanamide
CID 87507056
2-methyl-N-[3-[3-[3-(3-methylbuta-1,3-dien-2-ylamino)propylamino]buta-1,3-dien-2-ylamino]propyl]prop-2-enamide
CID 166886440
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
N-(2-aminoethyl)-3-oxobutanamide
CID 3020471
N-(2-aminoethyl)-3,3-dimethyl-2-methylidenebutanamide
CID 90944111
N-(8-aminooctyl)-2-methylprop-2-enamide
CID 86094836
N-(3-aminopropyl)-2-methylprop-2-enamide;molecular hydrogen
CID 143745168
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine?
The IUPAC name of N'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine (CID 90261773) is N'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine is C=C(C)C(=C)NCCN.
What is the InChIKey of N'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine?
The InChIKey is PQHKGTJMPMIAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c1-6(2)7(3)9-5-4-8/h9H,1,3-5,8H2,2H3.
What are the key properties of N'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine?
N'-(3-methylbuta-1,3-dien-2-yl)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'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 90261773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).