4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine

C16H24N2 — CID 143868789

IUPAC4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine
SMILESC=C(C)CNCCCC.Cc1ccc(C#N)cc1
InChIInChI=1S/C8H7N.C8H17N/c1-7-2-4-8(6-9)5-3-7;1-4-5-6-9-7-8(2)3/h2-5H,1H3;9H,2,4-7H2,1,3H3
InChIKeyGPYWZIJHULKDQN-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.82
Rot. Bonds5

About 4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine

4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine (PubChem CID 143868789) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine.

Molecular Properties

Compound Name4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine
PubChem CID143868789
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine
SMILESC=C(C)CNCCCC.Cc1ccc(C#N)cc1
InChIInChI=1S/C8H7N.C8H17N/c1-7-2-4-8(6-9)5-3-7;1-4-5-6-9-7-8(2)3/h2-5H,1H3;9H,2,4-7H2,1,3H3
InChIKeyGPYWZIJHULKDQN-UHFFFAOYSA-N
XLogP3.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine?
The IUPAC name of 4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine (CID 143868789) is 4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine.
What is the SMILES notation for 4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine?
The canonical SMILES for 4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine is C=C(C)CNCCCC.Cc1ccc(C#N)cc1.
What is the InChIKey of 4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine?
The InChIKey is GPYWZIJHULKDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H17N/c1-7-2-4-8(6-9)5-3-7;1-4-5-6-9-7-8(2)3/h2-5H,1H3;9H,2,4-7H2,1,3H3.
What are the key properties of 4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine?
4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine has a molecular weight of 244.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine is sourced from PubChem (CID 143868789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).