2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride

C11H17ClN2 — CID 22593136

IUPAC2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride
SMILESCC(C)=C(C)c1cc(N)ccc1N.Cl
InChIInChI=1S/C11H16N2.ClH/c1-7(2)8(3)10-6-9(12)4-5-11(10)13;/h4-6H,12-13H2,1-3H3;1H
InChIKeyMZBCBNGKTCIYGG-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.09
Rot. Bonds1

About 2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride

2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride (PubChem CID 22593136) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride
PubChem CID22593136
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride
SMILESCC(C)=C(C)c1cc(N)ccc1N.Cl
InChIInChI=1S/C11H16N2.ClH/c1-7(2)8(3)10-6-9(12)4-5-11(10)13;/h4-6H,12-13H2,1-3H3;1H
InChIKeyMZBCBNGKTCIYGG-UHFFFAOYSA-N
XLogP3.09
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 2,5-diaminobenzoate
CID 172707427
2-methylbenzene-1,4-diamine;sulfane
CID 174900310
(2-chlorophenyl)-(2,5-diaminophenyl)methanone;hydrochloride
CID 6429540
3-(1-aminoethenyl)-4-methylaniline
CID 134441825
4-aminophenol;2-methylbenzene-1,4-diamine
CID 160894868
2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
CID 144898588
2,5-diamino-N-[2-(diethylamino)ethyl]benzamide
CID 21398311
2-(2,5-diaminophenyl)benzene-1,4-diamine
CID 18371580
2-prop-2-enimidoylbenzene-1,4-diamine
CID 176988538
(2,5-diaminophenyl)-(2-fluorophenyl)methanone
CID 526486
2-acetyloxy-5-aminobenzoic acid
CID 13140652
1-(4-amino-2-fluorophenyl)ethanone;hydrochloride
CID 118817764

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride?
The IUPAC name of 2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride (CID 22593136) is 2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride.
What is the SMILES notation for 2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride?
The canonical SMILES for 2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride is CC(C)=C(C)c1cc(N)ccc1N.Cl.
What is the InChIKey of 2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride?
The InChIKey is MZBCBNGKTCIYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2.ClH/c1-7(2)8(3)10-6-9(12)4-5-11(10)13;/h4-6H,12-13H2,1-3H3;1H.
What are the key properties of 2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride?
2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride has a molecular weight of 212.72 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride is sourced from PubChem (CID 22593136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).