2-N-(3-methylbut-2-enyl)benzene-1,2-diamine

C11H16N2 — CID 106182311

IUPAC2-N-(3-methylbut-2-enyl)benzene-1,2-diamine
SMILESCC(C)=CCNc1ccccc1N
InChIInChI=1S/C11H16N2/c1-9(2)7-8-13-11-6-4-3-5-10(11)12/h3-7,13H,8,12H2,1-2H3
InChIKeyVQCYBTHFWZUURZ-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.65
Rot. Bonds3

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

2-N-(3-methylbut-2-enyl)benzene-1,2-diamine (PubChem CID 106182311) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-N-(3-methylbut-2-enyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-methylbut-2-enyl)benzene-1,2-diamine
PubChem CID106182311
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-N-(3-methylbut-2-enyl)benzene-1,2-diamine
SMILESCC(C)=CCNc1ccccc1N
InChIInChI=1S/C11H16N2/c1-9(2)7-8-13-11-6-4-3-5-10(11)12/h3-7,13H,8,12H2,1-2H3
InChIKeyVQCYBTHFWZUURZ-UHFFFAOYSA-N
XLogP2.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182111
4-fluoro-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182061
3-amino-4-(3-methylbut-2-enylamino)benzamide
CID 106182418
2-N-(3-methylbut-2-enyl)pyridine-2,3-diamine
CID 106182042
2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine
CID 106182064
2-N-[(E)-3-phenylprop-2-enyl]benzene-1,2-diamine
CID 6508892
3-amino-N-ethyl-4-(3-methylbut-2-enylamino)benzamide
CID 114155053
[2-amino-3-[4-(2-aminoanilino)but-2-enylamino]phenyl]methanol
CID 155167947
4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182472
ethane;2-N-propylbenzene-1,2-diamine
CID 91196578
N'-[2-(2-aminoanilino)ethyl]ethanimidamide
CID 70070039
1-(2-aminoanilino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106243794

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylbut-2-enyl)benzene-1,2-diamine?
The IUPAC name of 2-N-(3-methylbut-2-enyl)benzene-1,2-diamine (CID 106182311) is 2-N-(3-methylbut-2-enyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-(3-methylbut-2-enyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-(3-methylbut-2-enyl)benzene-1,2-diamine is CC(C)=CCNc1ccccc1N.
What is the InChIKey of 2-N-(3-methylbut-2-enyl)benzene-1,2-diamine?
The InChIKey is VQCYBTHFWZUURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-9(2)7-8-13-11-6-4-3-5-10(11)12/h3-7,13H,8,12H2,1-2H3.
What are the key properties of 2-N-(3-methylbut-2-enyl)benzene-1,2-diamine?
2-N-(3-methylbut-2-enyl)benzene-1,2-diamine has a molecular weight of 176.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylbut-2-enyl)benzene-1,2-diamine is sourced from PubChem (CID 106182311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).