1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde

C14H20N2O — CID 174467789

IUPAC1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde
SMILESCc1cc(N)ccc1N1CCCCCC1C=O
InChIInChI=1S/C14H20N2O/c1-11-9-12(15)6-7-14(11)16-8-4-2-3-5-13(16)10-17/h6-7,9-10,13H,2-5,8,15H2,1H3
InChIKeySSQMNQPJEGPDKA-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.53
Rot. Bonds2

About 1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde

1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde (PubChem CID 174467789) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde.

Molecular Properties

Compound Name1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde
PubChem CID174467789
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde
SMILESCc1cc(N)ccc1N1CCCCCC1C=O
InChIInChI=1S/C14H20N2O/c1-11-9-12(15)6-7-14(11)16-8-4-2-3-5-13(16)10-17/h6-7,9-10,13H,2-5,8,15H2,1H3
InChIKeySSQMNQPJEGPDKA-UHFFFAOYSA-N
XLogP2.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde?
The IUPAC name of 1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde (CID 174467789) is 1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde.
What is the SMILES notation for 1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde?
The canonical SMILES for 1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde is Cc1cc(N)ccc1N1CCCCCC1C=O.
What is the InChIKey of 1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde?
The InChIKey is SSQMNQPJEGPDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-9-12(15)6-7-14(11)16-8-4-2-3-5-13(16)10-17/h6-7,9-10,13H,2-5,8,15H2,1H3.
What are the key properties of 1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde?
1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde has a molecular weight of 232.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-methylphenyl)azepane-2-carbaldehyde is sourced from PubChem (CID 174467789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).