2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile

C13H18ClN3 — CID 115306119

IUPAC2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile
SMILESCCC(N)(CC)CNc1ccc(Cl)cc1C#N
InChIInChI=1S/C13H18ClN3/c1-3-13(16,4-2)9-17-12-6-5-11(14)7-10(12)8-15/h5-7,17H,3-4,9,16H2,1-2H3
InChIKeyHDBSXFVXIXOJQI-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.14
Rot. Bonds5

About 2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile

2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile (PubChem CID 115306119) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile
PubChem CID115306119
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile
SMILESCCC(N)(CC)CNc1ccc(Cl)cc1C#N
InChIInChI=1S/C13H18ClN3/c1-3-13(16,4-2)9-17-12-6-5-11(14)7-10(12)8-15/h5-7,17H,3-4,9,16H2,1-2H3
InChIKeyHDBSXFVXIXOJQI-UHFFFAOYSA-N
XLogP3.14
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-2-ethylbutyl)amino]-5-methylbenzonitrile
CID 114017469
N-[1-(4-chloro-2-cyanoanilino)-2-methylpropan-2-yl]methanesulfonamide
CID 63866308
3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide
CID 103823237
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile
CID 114942440
5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 115302990
3-(4-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096695
5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921
5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 63967017
2-(4-chloro-2-cyanoanilino)-N,N-dimethylacetamide
CID 62492640

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile?
The IUPAC name of 2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile (CID 115306119) is 2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile.
What is the SMILES notation for 2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile?
The canonical SMILES for 2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile is CCC(N)(CC)CNc1ccc(Cl)cc1C#N.
What is the InChIKey of 2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile?
The InChIKey is HDBSXFVXIXOJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-3-13(16,4-2)9-17-12-6-5-11(14)7-10(12)8-15/h5-7,17H,3-4,9,16H2,1-2H3.
What are the key properties of 2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile?
2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile has a molecular weight of 251.76 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile is sourced from PubChem (CID 115306119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).