2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile

C15H23N3O — CID 81300058

IUPAC2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCC(C)(C)CN(C)C)c1
InChIInChI=1S/C15H23N3O/c1-15(2,11-18(3)4)10-17-14-8-13(19-5)7-6-12(14)9-16/h6-8,17H,10-11H2,1-5H3
InChIKeyGEOBJZWUBHDFTO-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.57
Rot. Bonds6

About 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile

2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile (PubChem CID 81300058) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile
PubChem CID81300058
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCC(C)(C)CN(C)C)c1
InChIInChI=1S/C15H23N3O/c1-15(2,11-18(3)4)10-17-14-8-13(19-5)7-6-12(14)9-16/h6-8,17H,10-11H2,1-5H3
InChIKeyGEOBJZWUBHDFTO-UHFFFAOYSA-N
XLogP2.57
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(dimethylamino)-2-methylpropyl]amino]-4-methoxybenzonitrile
CID 81300198
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile
CID 106145010
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile
CID 114384341
2-(2,2-dimethylhydrazinyl)-4-methoxybenzonitrile
CID 83016723
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028
2-[[1-(dimethylamino)cyclopentyl]methylamino]-4-methoxybenzonitrile
CID 83111910
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567
ethyl 2-(2-cyano-5-methoxyanilino)acetate
CID 81299411
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile?
The IUPAC name of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile (CID 81300058) is 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile is COc1ccc(C#N)c(NCC(C)(C)CN(C)C)c1.
What is the InChIKey of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile?
The InChIKey is GEOBJZWUBHDFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-15(2,11-18(3)4)10-17-14-8-13(19-5)7-6-12(14)9-16/h6-8,17H,10-11H2,1-5H3.
What are the key properties of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile?
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile has a molecular weight of 261.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile is sourced from PubChem (CID 81300058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).