2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile

C15H18N2O — CID 114063298

IUPAC2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile
SMILESC=CCN(c1ccc(C=O)cc1C#N)C(C)(C)C
InChIInChI=1S/C15H18N2O/c1-5-8-17(15(2,3)4)14-7-6-12(11-18)9-13(14)10-16/h5-7,9,11H,1,8H2,2-4H3
InChIKeySYWRCBWWGXUXHK-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.16
Rot. Bonds4

About 2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile

2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile (PubChem CID 114063298) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile.

Molecular Properties

Compound Name2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile
PubChem CID114063298
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile
SMILESC=CCN(c1ccc(C=O)cc1C#N)C(C)(C)C
InChIInChI=1S/C15H18N2O/c1-5-8-17(15(2,3)4)14-7-6-12(11-18)9-13(14)10-16/h5-7,9,11H,1,8H2,2-4H3
InChIKeySYWRCBWWGXUXHK-UHFFFAOYSA-N
XLogP3.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-ethylanilino)-5-formylbenzonitrile
CID 114063228
4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile
CID 113372800
2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide
CID 114063273
2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile
CID 114063316
3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde
CID 106529356
2-amino-5-formylbenzonitrile
CID 15067194
(2-cyano-4-formylphenyl)boronic acid
CID 178013294
2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43331101
2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid
CID 79265026
N'-(2-cyano-4-ethenyl-N-methylanilino)methanimidamide
CID 144652967
4-[methyl(prop-2-enyl)amino]benzaldehyde
CID 71347762
3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde
CID 103339505

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile?
The IUPAC name of 2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile (CID 114063298) is 2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile.
What is the SMILES notation for 2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile?
The canonical SMILES for 2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile is C=CCN(c1ccc(C=O)cc1C#N)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile?
The InChIKey is SYWRCBWWGXUXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-5-8-17(15(2,3)4)14-7-6-12(11-18)9-13(14)10-16/h5-7,9,11H,1,8H2,2-4H3.
What are the key properties of 2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile?
2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile has a molecular weight of 242.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile is sourced from PubChem (CID 114063298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).