2-[4-(diethylamino)anilino]acetonitrile

C12H17N3 — CID 63180222

IUPAC2-[4-(diethylamino)anilino]acetonitrile
SMILESCCN(CC)c1ccc(NCC#N)cc1
InChIInChI=1S/C12H17N3/c1-3-15(4-2)12-7-5-11(6-8-12)14-10-9-13/h5-8,14H,3-4,10H2,1-2H3
InChIKeyNURCDTRWPPQCKX-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.47
Rot. Bonds5

About 2-[4-(diethylamino)anilino]acetonitrile

2-[4-(diethylamino)anilino]acetonitrile (PubChem CID 63180222) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-[4-(diethylamino)anilino]acetonitrile.

Molecular Properties

Compound Name2-[4-(diethylamino)anilino]acetonitrile
PubChem CID63180222
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-[4-(diethylamino)anilino]acetonitrile
SMILESCCN(CC)c1ccc(NCC#N)cc1
InChIInChI=1S/C12H17N3/c1-3-15(4-2)12-7-5-11(6-8-12)14-10-9-13/h5-8,14H,3-4,10H2,1-2H3
InChIKeyNURCDTRWPPQCKX-UHFFFAOYSA-N
XLogP2.47
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(diethylamino)anilino]propanenitrile
CID 39261332
1-N-(2,2-dimethylpropyl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 54796313
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
2-[4-(diethylamino)anilino]ethanethiol
CID 83962996
2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367269
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
2-[4-(diethylamino)anilino]acetic acid;dihydrochloride
CID 131880910
N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline
CID 59357333
3-[4-(diethylamino)anilino]-2,2-dimethylpropan-1-ol
CID 81414604
4-N,4-N-diethyl-1-N-(2-ethylsulfonylethyl)benzene-1,4-diamine
CID 55158057
2-[4-(diethylamino)anilino]-N-[4-(diethylamino)phenyl]acetamide
CID 109010373
3-(4-cyanoanilino)-N-[4-(diethylamino)phenyl]propanamide
CID 109041719

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)anilino]acetonitrile?
The IUPAC name of 2-[4-(diethylamino)anilino]acetonitrile (CID 63180222) is 2-[4-(diethylamino)anilino]acetonitrile.
What is the SMILES notation for 2-[4-(diethylamino)anilino]acetonitrile?
The canonical SMILES for 2-[4-(diethylamino)anilino]acetonitrile is CCN(CC)c1ccc(NCC#N)cc1.
What is the InChIKey of 2-[4-(diethylamino)anilino]acetonitrile?
The InChIKey is NURCDTRWPPQCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-3-15(4-2)12-7-5-11(6-8-12)14-10-9-13/h5-8,14H,3-4,10H2,1-2H3.
What are the key properties of 2-[4-(diethylamino)anilino]acetonitrile?
2-[4-(diethylamino)anilino]acetonitrile has a molecular weight of 203.29 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)anilino]acetonitrile is sourced from PubChem (CID 63180222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).