3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile

C18H21N3 — CID 43779661

IUPAC3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile
SMILESCc1cc(N(C)C)ccc1NC(C)c1cccc(C#N)c1
InChIInChI=1S/C18H21N3/c1-13-10-17(21(3)4)8-9-18(13)20-14(2)16-7-5-6-15(11-16)12-19/h5-11,14,20H,1-4H3
InChIKeyLARQKTIDKXVDAI-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.11
Rot. Bonds4

About 3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile

3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile (PubChem CID 43779661) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile
PubChem CID43779661
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile
SMILESCc1cc(N(C)C)ccc1NC(C)c1cccc(C#N)c1
InChIInChI=1S/C18H21N3/c1-13-10-17(21(3)4)8-9-18(13)20-14(2)16-7-5-6-15(11-16)12-19/h5-11,14,20H,1-4H3
InChIKeyLARQKTIDKXVDAI-UHFFFAOYSA-N
XLogP4.11
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
CID 60924468
1-N-[1-(4-iodophenyl)ethyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 43779637
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-[1-[[6-(dimethylamino)-3-pyridinyl]amino]ethyl]benzonitrile
CID 43782624
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
4-[1-(4-chloro-2-methylanilino)ethyl]benzonitrile
CID 43111374
4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile
CID 63092617
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
6-[1-(3-cyanophenyl)ethylamino]pyridine-3-carbonitrile
CID 133333165

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile (CID 43779661) is 3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile is Cc1cc(N(C)C)ccc1NC(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile?
The InChIKey is LARQKTIDKXVDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-13-10-17(21(3)4)8-9-18(13)20-14(2)16-7-5-6-15(11-16)12-19/h5-11,14,20H,1-4H3.
What are the key properties of 3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile?
3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile has a molecular weight of 279.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile is sourced from PubChem (CID 43779661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).