4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile

C12H17N3O — CID 104848661

IUPAC4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCCN(C)C
InChIInChI=1S/C12H17N3O/c1-15(2)7-6-14-11-5-4-10(9-13)8-12(11)16-3/h4-5,8,14H,6-7H2,1-3H3
InChIKeyIMZCCWVKSVOVDK-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.54
Rot. Bonds5

About 4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile

4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile (PubChem CID 104848661) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
PubChem CID104848661
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCCN(C)C
InChIInChI=1S/C12H17N3O/c1-15(2)7-6-14-11-5-4-10(9-13)8-12(11)16-3/h4-5,8,14H,6-7H2,1-3H3
InChIKeyIMZCCWVKSVOVDK-UHFFFAOYSA-N
XLogP1.54
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(heptylamino)-3-methoxybenzonitrile
CID 104848308
4-(4-hydroxybutylamino)-3-methoxybenzonitrile
CID 104848657
3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile
CID 103088382
2-(4-cyano-2-methoxyanilino)ethanesulfonamide
CID 114385179
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile
CID 104848082
3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 104849680
N-(2,4-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82084110

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile (CID 104848661) is 4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NCCN(C)C.
What is the InChIKey of 4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile?
The InChIKey is IMZCCWVKSVOVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15(2)7-6-14-11-5-4-10(9-13)8-12(11)16-3/h4-5,8,14H,6-7H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile?
4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 104848661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).