2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile

C14H16N4 — CID 62763178

IUPAC2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCc2cnc[nH]2)cc1
InChIInChI=1S/C14H16N4/c1-14(2,9-15)11-3-5-12(6-4-11)17-8-13-7-16-10-18-13/h3-7,10,17H,8H2,1-2H3,(H,16,18)
InChIKeyGVNJNBWQEQDJHK-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.82
Rot. Bonds4

About 2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile

2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile (PubChem CID 62763178) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile
PubChem CID62763178
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCc2cnc[nH]2)cc1
InChIInChI=1S/C14H16N4/c1-14(2,9-15)11-3-5-12(6-4-11)17-8-13-7-16-10-18-13/h3-7,10,17H,8H2,1-2H3,(H,16,18)
InChIKeyGVNJNBWQEQDJHK-UHFFFAOYSA-N
XLogP2.82
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline
CID 62763159
4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline
CID 62761547
N-[4-(1H-imidazol-5-ylmethylamino)phenyl]methanesulfonamide
CID 62761582
N-(1H-imidazol-5-ylmethyl)-4-nitroaniline
CID 62761933
methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate
CID 62763549
N-(1H-imidazol-5-ylmethyl)-4-pentylaniline
CID 55109450
1-(1H-imidazol-5-yl)-N-methylmethanamine
CID 20675588
2-[4-[(2-aminophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 66387054
4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
CID 59728218
N-(1H-imidazol-5-ylmethyl)-2-methyl-5-(trifluoromethyl)aniline
CID 66479341
2-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674304
3-chloro-4-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 24945906

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile (CID 62763178) is 2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(NCc2cnc[nH]2)cc1.
What is the InChIKey of 2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile?
The InChIKey is GVNJNBWQEQDJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-14(2,9-15)11-3-5-12(6-4-11)17-8-13-7-16-10-18-13/h3-7,10,17H,8H2,1-2H3,(H,16,18).
What are the key properties of 2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile?
2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile has a molecular weight of 240.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 62763178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).