2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine

C14H24N2O — CID 145400763

IUPAC2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine
SMILESCCCC(C)(C)C=O.CNc1ccc(N)cc1
InChIInChI=1S/C7H10N2.C7H14O/c1-9-7-4-2-6(8)3-5-7;1-4-5-7(2,3)6-8/h2-5,9H,8H2,1H3;6H,4-5H2,1-3H3
InChIKeyMBQNLKXHNFXVQU-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.32
Rot. Bonds4

About 2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine

2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine (PubChem CID 145400763) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine
PubChem CID145400763
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine
SMILESCCCC(C)(C)C=O.CNc1ccc(N)cc1
InChIInChI=1S/C7H10N2.C7H14O/c1-9-7-4-2-6(8)3-5-7;1-4-5-7(2,3)6-8/h2-5,9H,8H2,1H3;6H,4-5H2,1-3H3
InChIKeyMBQNLKXHNFXVQU-UHFFFAOYSA-N
XLogP3.32
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine?
The IUPAC name of 2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine (CID 145400763) is 2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine?
The canonical SMILES for 2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine is CCCC(C)(C)C=O.CNc1ccc(N)cc1.
What is the InChIKey of 2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine?
The InChIKey is MBQNLKXHNFXVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C7H14O/c1-9-7-4-2-6(8)3-5-7;1-4-5-7(2,3)6-8/h2-5,9H,8H2,1H3;6H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine?
2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine has a molecular weight of 236.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 145400763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).