N'-(3-methylbut-2-enyl)ethane-1,2-diamine

C7H16N2 — CID 107899865

IUPACN'-(3-methylbut-2-enyl)ethane-1,2-diamine
SMILESCC(C)=CCNCCN
InChIInChI=1S/C7H16N2/c1-7(2)3-5-9-6-4-8/h3,9H,4-6,8H2,1-2H3
InChIKeyFZJMPMVCGUIQOW-UHFFFAOYSA-N
MW128.22 g/mol
LogP0.50
Rot. Bonds4

About N'-(3-methylbut-2-enyl)ethane-1,2-diamine

N'-(3-methylbut-2-enyl)ethane-1,2-diamine (PubChem CID 107899865) has the molecular formula C7H16N2 and a molecular weight of 128.22 g/mol. Its IUPAC name is N'-(3-methylbut-2-enyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-methylbut-2-enyl)ethane-1,2-diamine
PubChem CID107899865
Molecular FormulaC7H16N2
Molecular Weight128.22 g/mol
Exact Mass128.13
IUPAC NameN'-(3-methylbut-2-enyl)ethane-1,2-diamine
SMILESCC(C)=CCNCCN
InChIInChI=1S/C7H16N2/c1-7(2)3-5-9-6-4-8/h3,9H,4-6,8H2,1-2H3
InChIKeyFZJMPMVCGUIQOW-UHFFFAOYSA-N
XLogP0.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-propylbut-2-en-1-amine
CID 55206819
6-(3-methylbut-2-enylamino)hexan-1-ol
CID 106547380
N-(3-methylbut-2-enyl)decan-1-amine
CID 107900086
5-iodo-N-(3-methylbut-2-enyl)pentan-1-amine
CID 107901319
3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine
CID 106547202
N'-(3,7,11-trimethyldodeca-2,6,10-trienyl)butane-1,4-diamine
CID 123875955
2-[5-(3-methylbut-2-enylamino)pentyl]guanidine
CID 142908035
N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine
CID 147822843
N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine
CID 106547093
3-methyl-N-(4-propan-2-yloxybutyl)but-2-en-1-amine
CID 106547392
2-(3-methylbut-2-enylamino)ethyl prop-2-enoate
CID 140524543
N,3-dimethylbut-2-en-1-amine
CID 12688299

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylbut-2-enyl)ethane-1,2-diamine?
The IUPAC name of N'-(3-methylbut-2-enyl)ethane-1,2-diamine (CID 107899865) is N'-(3-methylbut-2-enyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-methylbut-2-enyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-methylbut-2-enyl)ethane-1,2-diamine is CC(C)=CCNCCN.
What is the InChIKey of N'-(3-methylbut-2-enyl)ethane-1,2-diamine?
The InChIKey is FZJMPMVCGUIQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2/c1-7(2)3-5-9-6-4-8/h3,9H,4-6,8H2,1-2H3.
What are the key properties of N'-(3-methylbut-2-enyl)ethane-1,2-diamine?
N'-(3-methylbut-2-enyl)ethane-1,2-diamine has a molecular weight of 128.22 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylbut-2-enyl)ethane-1,2-diamine is sourced from PubChem (CID 107899865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).