5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile

C14H21N3 — CID 65255711

IUPAC5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile
SMILESCN(CCCC(C)(C)C#N)c1ccc(N)cc1
InChIInChI=1S/C14H21N3/c1-14(2,11-15)9-4-10-17(3)13-7-5-12(16)6-8-13/h5-8H,4,9-10,16H2,1-3H3
InChIKeyLONDCVQGVNCKTI-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.03
Rot. Bonds5

About 5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile

5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile (PubChem CID 65255711) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile
PubChem CID65255711
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile
SMILESCN(CCCC(C)(C)C#N)c1ccc(N)cc1
InChIInChI=1S/C14H21N3/c1-14(2,11-15)9-4-10-17(3)13-7-5-12(16)6-8-13/h5-8H,4,9-10,16H2,1-3H3
InChIKeyLONDCVQGVNCKTI-UHFFFAOYSA-N
XLogP3.03
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile (CID 65255711) is 5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile is CN(CCCC(C)(C)C#N)c1ccc(N)cc1.
What is the InChIKey of 5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile?
The InChIKey is LONDCVQGVNCKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-14(2,11-15)9-4-10-17(3)13-7-5-12(16)6-8-13/h5-8H,4,9-10,16H2,1-3H3.
What are the key properties of 5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile?
5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).