3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile

C16H19ClN4 — CID 106720186

IUPAC3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCC(C)CNCc1cn(Cc2ccc(C#N)cc2Cl)cn1
InChIInChI=1S/C16H19ClN4/c1-12(2)7-19-8-15-10-21(11-20-15)9-14-4-3-13(6-18)5-16(14)17/h3-5,10-12,19H,7-9H2,1-2H3
InChIKeyOSFAJWNTNXWEPE-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.20
Rot. Bonds6

About 3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile

3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 106720186) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID106720186
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCC(C)CNCc1cn(Cc2ccc(C#N)cc2Cl)cn1
InChIInChI=1S/C16H19ClN4/c1-12(2)7-19-8-15-10-21(11-20-15)9-14-4-3-13(6-18)5-16(14)17/h3-5,10-12,19H,7-9H2,1-2H3
InChIKeyOSFAJWNTNXWEPE-UHFFFAOYSA-N
XLogP3.20
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
CID 106718650
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-methoxybenzonitrile
CID 106718872
4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106720819
3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile
CID 102665099
3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 102664945
3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 106719183
N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719409
4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106717623
3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 114125536
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
2-methyl-N-[[1-(2H-tetrazol-5-ylmethyl)imidazol-4-yl]methyl]propan-1-amine
CID 114204100
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106720155

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile (CID 106720186) is 3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile is CC(C)CNCc1cn(Cc2ccc(C#N)cc2Cl)cn1.
What is the InChIKey of 3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is OSFAJWNTNXWEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-12(2)7-19-8-15-10-21(11-20-15)9-14-4-3-13(6-18)5-16(14)17/h3-5,10-12,19H,7-9H2,1-2H3.
What are the key properties of 3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 302.81 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 106720186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).