5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile

C12H16ClN3 — CID 63693164

IUPAC5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
SMILESCN(C)CCN(C)c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H16ClN3/c1-15(2)6-7-16(3)12-5-4-11(13)8-10(12)9-14/h4-5,8H,6-7H2,1-3H3
InChIKeyXLXWMDASORIFFW-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.21
Rot. Bonds4

About 5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile

5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile (PubChem CID 63693164) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
PubChem CID63693164
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
SMILESCN(C)CCN(C)c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H16ClN3/c1-15(2)6-7-16(3)12-5-4-11(13)8-10(12)9-14/h4-5,8H,6-7H2,1-3H3
InChIKeyXLXWMDASORIFFW-UHFFFAOYSA-N
XLogP2.21
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile
CID 115640383
2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 55247342
4-chloro-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2-diamine
CID 63695139
2-[3-(dimethylamino)propyl-methylamino]-5-methylbenzonitrile
CID 107927497
5-chloro-2-[ethyl(propyl)amino]benzonitrile
CID 62494074
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 62493898
5-chloro-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzonitrile
CID 115868668
4-chloro-2-N-[2-(dimethylamino)ethyl]-1-N,2-N-dimethylbenzene-1,2-diamine
CID 143265402
4-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468988
5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
CID 63273515
5-chloro-2-(N,4-dimethylanilino)benzonitrile
CID 63511822
5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile
CID 55226842

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile (CID 63693164) is 5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile is CN(C)CCN(C)c1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The InChIKey is XLXWMDASORIFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-15(2)6-7-16(3)12-5-4-11(13)8-10(12)9-14/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile has a molecular weight of 237.73 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 63693164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).