4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine

C12H18N2 — CID 91006720

IUPAC4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine
SMILESCC(C)=CCc1cc(N)cc(N)c1C
InChIInChI=1S/C12H18N2/c1-8(2)4-5-10-6-11(13)7-12(14)9(10)3/h4,6-7H,5,13-14H2,1-3H3
InChIKeyMPXICMKIYJAYDU-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.67
Rot. Bonds2

About 4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine

4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine (PubChem CID 91006720) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine
PubChem CID91006720
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine
SMILESCC(C)=CCc1cc(N)cc(N)c1C
InChIInChI=1S/C12H18N2/c1-8(2)4-5-10-6-11(13)7-12(14)9(10)3/h4,6-7H,5,13-14H2,1-3H3
InChIKeyMPXICMKIYJAYDU-UHFFFAOYSA-N
XLogP2.67
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine (CID 91006720) is 4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine is CC(C)=CCc1cc(N)cc(N)c1C.
What is the InChIKey of 4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine?
The InChIKey is MPXICMKIYJAYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-8(2)4-5-10-6-11(13)7-12(14)9(10)3/h4,6-7H,5,13-14H2,1-3H3.
What are the key properties of 4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine?
4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine has a molecular weight of 190.29 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3-methylbut-2-enyl)benzene-1,3-diamine is sourced from PubChem (CID 91006720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).