2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile

C18H25ClN6 — CID 45269807

IUPAC2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile
SMILESCC(C)CC(c1nnnn1C)N(CC(C)C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H25ClN6/c1-12(2)8-17(18-21-22-23-24(18)5)25(11-13(3)4)15-7-6-14(10-20)16(19)9-15/h6-7,9,12-13,17H,8,11H2,1-5H3
InChIKeyDCCNEGBQLUHRSI-UHFFFAOYSA-N
MW360.89 g/mol
LogP3.98
Rot. Bonds7

About 2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile

2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile (PubChem CID 45269807) has the molecular formula C18H25ClN6 and a molecular weight of 360.89 g/mol. Its IUPAC name is 2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile
PubChem CID45269807
Molecular FormulaC18H25ClN6
Molecular Weight360.89 g/mol
Exact Mass360.18
IUPAC Name2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile
SMILESCC(C)CC(c1nnnn1C)N(CC(C)C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H25ClN6/c1-12(2)8-17(18-21-22-23-24(18)5)25(11-13(3)4)15-7-6-14(10-20)16(19)9-15/h6-7,9,12-13,17H,8,11H2,1-5H3
InChIKeyDCCNEGBQLUHRSI-UHFFFAOYSA-N
XLogP3.98
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl)amino)-2-chlorobenzonitrile
CID 44251621
4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)butyl)amino)-2-chlorobenzonitrile
CID 45268083
4-((2-chlorobenzyl)(1-(1-ethyl-1H-tetrazol-5-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45271451
4-((2-chlorobenzyl)(1-(1-methyl-1H-tetrazol-5-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45273222
4-((2-chlorobenzyl)(1-(1-methyl-1H-tetrazol-5-yl)propyl)amino)-2-chlorobenzonitrile
CID 45273223
4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)propyl)amino)-2-chlorobenzonitrile
CID 45273230
1-(5-Chloro-2-methyl-phenyl)-4-(1-cyclohexyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 649196
4-[[4-(5-Chloro-2-methyl-phenyl)-piperazin-1-yl]-(1-cyclopentyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 649837
1-(3-Chloro-phenyl)-4-[1-(1-isopropyl-1H-tetrazol-5-yl)-3-methyl-butyl]-piperazine
CID 651221
1-[1-(1-tert-Butyl-1H-tetrazol-5-yl)-propyl]-4-(5-chloro-2-methyl-phenyl)-piperazine
CID 655300
4-((2-chlorobenzyl)(1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)ethyl)amino)-2-chlorobenzonitrile
CID 44186997
4-((2-chlorobenzyl)(1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)butyl)amino)-2-chlorobenzonitrile
CID 44186998

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile (CID 45269807) is 2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile is CC(C)CC(c1nnnn1C)N(CC(C)C)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile?
The InChIKey is DCCNEGBQLUHRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6/c1-12(2)8-17(18-21-22-23-24(18)5)25(11-13(3)4)15-7-6-14(10-20)16(19)9-15/h6-7,9,12-13,17H,8,11H2,1-5H3.
What are the key properties of 2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile?
2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile has a molecular weight of 360.89 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-methyl-1-(1-methyltetrazol-5-yl)butyl]-(2-methylpropyl)amino]benzonitrile is sourced from PubChem (CID 45269807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).