2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile

C13H18ClN3 — CID 79652568

IUPAC2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile
SMILESCN(CC(C)(C)CN)c1cccc(Cl)c1C#N
InChIInChI=1S/C13H18ClN3/c1-13(2,8-16)9-17(3)12-6-4-5-11(14)10(12)7-15/h4-6H,8-9,16H2,1-3H3
InChIKeyBFTLLIDESIYEDB-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.63
Rot. Bonds4

About 2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile

2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile (PubChem CID 79652568) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile
PubChem CID79652568
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile
SMILESCN(CC(C)(C)CN)c1cccc(Cl)c1C#N
InChIInChI=1S/C13H18ClN3/c1-13(2,8-16)9-17(3)12-6-4-5-11(14)10(12)7-15/h4-6H,8-9,16H2,1-3H3
InChIKeyBFTLLIDESIYEDB-UHFFFAOYSA-N
XLogP2.63
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile?
The IUPAC name of 2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile (CID 79652568) is 2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile.
What is the SMILES notation for 2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile?
The canonical SMILES for 2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile is CN(CC(C)(C)CN)c1cccc(Cl)c1C#N.
What is the InChIKey of 2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile?
The InChIKey is BFTLLIDESIYEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-13(2,8-16)9-17(3)12-6-4-5-11(14)10(12)7-15/h4-6H,8-9,16H2,1-3H3.
What are the key properties of 2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile?
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile has a molecular weight of 251.76 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile is sourced from PubChem (CID 79652568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).