4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile

C17H27N3O — CID 65248514

IUPAC4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile
SMILESCOc1cccc(C(CNCCC(C)(C)C#N)N(C)C)c1
InChIInChI=1S/C17H27N3O/c1-17(2,13-18)9-10-19-12-16(20(3)4)14-7-6-8-15(11-14)21-5/h6-8,11,16,19H,9-10,12H2,1-5H3
InChIKeyQJTIDQMKPIHOPE-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.83
Rot. Bonds8

About 4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile

4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile (PubChem CID 65248514) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile
PubChem CID65248514
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile
SMILESCOc1cccc(C(CNCCC(C)(C)C#N)N(C)C)c1
InChIInChI=1S/C17H27N3O/c1-17(2,13-18)9-10-19-12-16(20(3)4)14-7-6-8-15(11-14)21-5/h6-8,11,16,19H,9-10,12H2,1-5H3
InChIKeyQJTIDQMKPIHOPE-UHFFFAOYSA-N
XLogP2.83
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 55210968
N'-ethyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177837
N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 81106317
N'-(2,2-dimethoxyethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 63686447
methyl 3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]propanoate
CID 43093101
3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpropanoic acid
CID 79621335
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 103605338
3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]pentanenitrile
CID 43175328
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-pyrazol-1-ylethyl)ethane-1,2-diamine
CID 61491656
N'-(cyclobutylmethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 65458499
N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 107899641
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 103605370

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile (CID 65248514) is 4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile is COc1cccc(C(CNCCC(C)(C)C#N)N(C)C)c1.
What is the InChIKey of 4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile?
The InChIKey is QJTIDQMKPIHOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-17(2,13-18)9-10-19-12-16(20(3)4)14-7-6-8-15(11-14)21-5/h6-8,11,16,19H,9-10,12H2,1-5H3.
What are the key properties of 4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile?
4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile has a molecular weight of 289.42 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65248514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).