2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine

C13H18N4 — CID 137462166

IUPAC2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine
SMILESCc1c(N)ccc(N)c1CCCn1ccnc1
InChIInChI=1S/C13H18N4/c1-10-11(13(15)5-4-12(10)14)3-2-7-17-8-6-16-9-17/h4-6,8-9H,2-3,7,14-15H2,1H3
InChIKeyMGMVSSHRWASUES-UHFFFAOYSA-N
MW230.32 g/mol
LogP1.99
Rot. Bonds4

About 2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine

2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine (PubChem CID 137462166) has the molecular formula C13H18N4 and a molecular weight of 230.32 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine
PubChem CID137462166
Molecular FormulaC13H18N4
Molecular Weight230.32 g/mol
Exact Mass230.15
IUPAC Name2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine
SMILESCc1c(N)ccc(N)c1CCCn1ccnc1
InChIInChI=1S/C13H18N4/c1-10-11(13(15)5-4-12(10)14)3-2-7-17-8-6-16-9-17/h4-6,8-9H,2-3,7,14-15H2,1H3
InChIKeyMGMVSSHRWASUES-UHFFFAOYSA-N
XLogP1.99
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine?
The IUPAC name of 2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine (CID 137462166) is 2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine?
The canonical SMILES for 2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine is Cc1c(N)ccc(N)c1CCCn1ccnc1.
What is the InChIKey of 2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine?
The InChIKey is MGMVSSHRWASUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10-11(13(15)5-4-12(10)14)3-2-7-17-8-6-16-9-17/h4-6,8-9H,2-3,7,14-15H2,1H3.
What are the key properties of 2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine?
2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine has a molecular weight of 230.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine is sourced from PubChem (CID 137462166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).