4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile

C15H19ClN2O — CID 64686504

IUPAC4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile
SMILESCCOC1CC(Nc2cc(Cl)ccc2C#N)C1(C)C
InChIInChI=1S/C15H19ClN2O/c1-4-19-14-8-13(15(14,2)3)18-12-7-11(16)6-5-10(12)9-17/h5-7,13-14,18H,4,8H2,1-3H3
InChIKeyVHKUNCPWXOOGCQ-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.83
Rot. Bonds4

About 4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile

4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile (PubChem CID 64686504) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile
PubChem CID64686504
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile
SMILESCCOC1CC(Nc2cc(Cl)ccc2C#N)C1(C)C
InChIInChI=1S/C15H19ClN2O/c1-4-19-14-8-13(15(14,2)3)18-12-7-11(16)6-5-10(12)9-17/h5-7,13-14,18H,4,8H2,1-3H3
InChIKeyVHKUNCPWXOOGCQ-UHFFFAOYSA-N
XLogP3.83
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 64851917
2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-5-methylaniline
CID 107630674
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile
CID 78997053
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoroaniline
CID 64851695
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline
CID 64853264
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 64851910
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-ethylaniline
CID 64852282
2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluorobenzene-1,2-diamine
CID 114118711
N-[2-(2,4-dichlorophenyl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine
CID 64853256
5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile
CID 82708652
4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511847
2-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenol
CID 107678106

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile (CID 64686504) is 4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile is CCOC1CC(Nc2cc(Cl)ccc2C#N)C1(C)C.
What is the InChIKey of 4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The InChIKey is VHKUNCPWXOOGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-4-19-14-8-13(15(14,2)3)18-12-7-11(16)6-5-10(12)9-17/h5-7,13-14,18H,4,8H2,1-3H3.
What are the key properties of 4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile has a molecular weight of 278.78 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile is sourced from PubChem (CID 64686504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).