2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile

C15H16N2 — CID 114016918

IUPAC2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile
SMILESC#CCN(CC1CC1)c1ccc(C)cc1C#N
InChIInChI=1S/C15H16N2/c1-3-8-17(11-13-5-6-13)15-7-4-12(2)9-14(15)10-16/h1,4,7,9,13H,5-6,8,11H2,2H3
InChIKeyXGWSEQSKKJDOME-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.72
Rot. Bonds4

About 2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile

2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile (PubChem CID 114016918) has the molecular formula C15H16N2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile
PubChem CID114016918
Molecular FormulaC15H16N2
Molecular Weight224.31 g/mol
Exact Mass224.13
IUPAC Name2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile
SMILESC#CCN(CC1CC1)c1ccc(C)cc1C#N
InChIInChI=1S/C15H16N2/c1-3-8-17(11-13-5-6-13)15-7-4-12(2)9-14(15)10-16/h1,4,7,9,13H,5-6,8,11H2,2H3
InChIKeyXGWSEQSKKJDOME-UHFFFAOYSA-N
XLogP2.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(Dimethylamino)benzylidene)malononitrile
CID 137736
4-(Dimethylamino)benzonitrile
CID 70967
4-(Diethylamino)benzonitrile
CID 76134
trans-4-(Diethylamino)cinnamonitrile
CID 6118722
Propanedinitrile, 2-[[4-[ethyl(phenylmethyl)amino]phenyl]methylene]-
CID 17545865
2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile
CID 101221562
[4-(Diethylamino)benzylidene]propanedinitrile
CID 350089
1,1,2-Ethanetricarbonitrile, 2-[4-(dibutylamino)phenyl]-
CID 115823
(Cyclopropylmethyl)[4-(diethylamino)benzyl]propylamine
CID 783342
2-(3-Methyl-4-pyrrolidino-benzylidene)malononitrile
CID 1142760
(1-ethyl-6-methylquinolin-2(1H)-ylidene)propanedinitrile
CID 3120430
2-(1-Ethylquinolin-2-ylidene)propanedinitrile
CID 767383

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile?
The IUPAC name of 2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile (CID 114016918) is 2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile?
The canonical SMILES for 2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile is C#CCN(CC1CC1)c1ccc(C)cc1C#N.
What is the InChIKey of 2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile?
The InChIKey is XGWSEQSKKJDOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2/c1-3-8-17(11-13-5-6-13)15-7-4-12(2)9-14(15)10-16/h1,4,7,9,13H,5-6,8,11H2,2H3.
What are the key properties of 2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile?
2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile has a molecular weight of 224.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl(prop-2-ynyl)amino]-5-methylbenzonitrile is sourced from PubChem (CID 114016918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).