3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile

C16H24N2 — CID 115230884

IUPAC3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile
SMILESCc1cc(C(C)(C)C)cc(C)c1CNCCC#N
InChIInChI=1S/C16H24N2/c1-12-9-14(16(3,4)5)10-13(2)15(12)11-18-8-6-7-17/h9-10,18H,6,8,11H2,1-5H3
InChIKeyBAWKKQISMWTTIG-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.60
Rot. Bonds4

About 3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile

3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile (PubChem CID 115230884) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile
PubChem CID115230884
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile
SMILESCc1cc(C(C)(C)C)cc(C)c1CNCCC#N
InChIInChI=1S/C16H24N2/c1-12-9-14(16(3,4)5)10-13(2)15(12)11-18-8-6-7-17/h9-10,18H,6,8,11H2,1-5H3
InChIKeyBAWKKQISMWTTIG-UHFFFAOYSA-N
XLogP3.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile?
The IUPAC name of 3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile (CID 115230884) is 3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile is Cc1cc(C(C)(C)C)cc(C)c1CNCCC#N.
What is the InChIKey of 3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile?
The InChIKey is BAWKKQISMWTTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-12-9-14(16(3,4)5)10-13(2)15(12)11-18-8-6-7-17/h9-10,18H,6,8,11H2,1-5H3.
What are the key properties of 3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile?
3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile has a molecular weight of 244.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]propanenitrile is sourced from PubChem (CID 115230884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).