3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde

C14H16N2O — CID 174765980

IUPAC3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde
SMILESCN1C=CC=C(c2ccccc2)C(N)C1C=O
InChIInChI=1S/C14H16N2O/c1-16-9-5-8-12(14(15)13(16)10-17)11-6-3-2-4-7-11/h2-10,13-14H,15H2,1H3
InChIKeyVUAHBQBYYLIONT-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.42
Rot. Bonds2

About 3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde

3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde (PubChem CID 174765980) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde.

Molecular Properties

Compound Name3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde
PubChem CID174765980
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde
SMILESCN1C=CC=C(c2ccccc2)C(N)C1C=O
InChIInChI=1S/C14H16N2O/c1-16-9-5-8-12(14(15)13(16)10-17)11-6-3-2-4-7-11/h2-10,13-14H,15H2,1H3
InChIKeyVUAHBQBYYLIONT-UHFFFAOYSA-N
XLogP1.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(dimethylamino)-2-phenyl-2H-pyridine-3-carbaldehyde
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1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde
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2,3-diphenyl-2H-thiopyran
CID 154137759
(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate
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benzene;1,1'-biphenyl;ethane;methane
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CID 157330643

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde?
The IUPAC name of 3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde (CID 174765980) is 3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde.
What is the SMILES notation for 3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde?
The canonical SMILES for 3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde is CN1C=CC=C(c2ccccc2)C(N)C1C=O.
What is the InChIKey of 3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde?
The InChIKey is VUAHBQBYYLIONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-16-9-5-8-12(14(15)13(16)10-17)11-6-3-2-4-7-11/h2-10,13-14H,15H2,1H3.
What are the key properties of 3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde?
3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde has a molecular weight of 228.30 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-4-phenyl-2,3-dihydroazepine-2-carbaldehyde is sourced from PubChem (CID 174765980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).