N-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline

C30H40N6 — CID 158910448

IUPACN-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline
SMILESCC(C)=CCN(Cc1ncc[nH]1)c1ccccc1.CC(C)CCN(Cc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C15H21N3.C15H19N3/c2*1-13(2)8-11-18(12-15-16-9-10-17-15)14-6-4-3-5-7-14/h3-7,9-10,13H,8,11-12H2,1-2H3,(H,16,17);3-10H,11-12H2,1-2H3,(H,16,17)
InChIKeyJGORUAZLGBQDCQ-UHFFFAOYSA-N
MW484.69 g/mol
LogP6.84
Rot. Bonds11

About N-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline

N-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline (PubChem CID 158910448) has the molecular formula C30H40N6 and a molecular weight of 484.69 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline
PubChem CID158910448
Molecular FormulaC30H40N6
Molecular Weight484.69 g/mol
Exact Mass484.33
IUPAC NameN-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline
SMILESCC(C)=CCN(Cc1ncc[nH]1)c1ccccc1.CC(C)CCN(Cc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C15H21N3.C15H19N3/c2*1-13(2)8-11-18(12-15-16-9-10-17-15)14-6-4-3-5-7-14/h3-7,9-10,13H,8,11-12H2,1-2H3,(H,16,17);3-10H,11-12H2,1-2H3,(H,16,17)
InChIKeyJGORUAZLGBQDCQ-UHFFFAOYSA-N
XLogP6.84
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline (CID 158910448) is N-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline is CC(C)=CCN(Cc1ncc[nH]1)c1ccccc1.CC(C)CCN(Cc1ncc[nH]1)c1ccccc1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline?
The InChIKey is JGORUAZLGBQDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3.C15H19N3/c2*1-13(2)8-11-18(12-15-16-9-10-17-15)14-6-4-3-5-7-14/h3-7,9-10,13H,8,11-12H2,1-2H3,(H,16,17);3-10H,11-12H2,1-2H3,(H,16,17).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline?
N-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline has a molecular weight of 484.69 g/mol, XLogP of 6.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-N-(3-methylbut-2-enyl)aniline;N-(1H-imidazol-2-ylmethyl)-N-(3-methylbutyl)aniline is sourced from PubChem (CID 158910448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).