2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile

C16H19N3 — CID 10777278

IUPAC2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile
SMILESCC(C)(C)c1cc(CC#N)cc(Cn2ccnc2)c1
InChIInChI=1S/C16H19N3/c1-16(2,3)15-9-13(4-5-17)8-14(10-15)11-19-7-6-18-12-19/h6-10,12H,4,11H2,1-3H3
InChIKeyRERSCWXYDODLKL-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.29
Rot. Bonds3

About 2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile

2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile (PubChem CID 10777278) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile
PubChem CID10777278
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile
SMILESCC(C)(C)c1cc(CC#N)cc(Cn2ccnc2)c1
InChIInChI=1S/C16H19N3/c1-16(2,3)15-9-13(4-5-17)8-14(10-15)11-19-7-6-18-12-19/h6-10,12H,4,11H2,1-3H3
InChIKeyRERSCWXYDODLKL-UHFFFAOYSA-N
XLogP3.29
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde
CID 54768785
ethane;[3-ethyl-5-(imidazol-1-ylmethyl)phenyl]-trimethyl-λ4-sulfane
CID 143497265
1-[(4-methylphenyl)methyl]imidazole;molecular hydrogen
CID 167543192
4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile
CID 133359179
2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride
CID 145097048
ethane;1-[(3-methyl-5-propan-2-ylphenyl)methyl]imidazole
CID 143579531
1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]imidazole
CID 58624286
3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]pyrazine-2-carbonitrile
CID 133283472
1-[(2,3,4,5,6-pentamethylphenyl)methyl]imidazole
CID 53322953
1-[(5-bromothiophen-3-yl)methyl]imidazole
CID 130660230
5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile
CID 57331754
N-tert-butyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918479

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile (CID 10777278) is 2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile is CC(C)(C)c1cc(CC#N)cc(Cn2ccnc2)c1.
What is the InChIKey of 2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile?
The InChIKey is RERSCWXYDODLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-16(2,3)15-9-13(4-5-17)8-14(10-15)11-19-7-6-18-12-19/h6-10,12H,4,11H2,1-3H3.
What are the key properties of 2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile?
2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile is sourced from PubChem (CID 10777278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).