3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine

C15H17NO3 — CID 175403126

IUPAC3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine
SMILESCNCc1ccccc1.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C8H11N.C7H6O3/c1-9-7-8-5-3-2-4-6-8;8-4-5-1-2-6(9)7(10)3-5/h2-6,9H,7H2,1H3;1-4,9-10H
InChIKeyVECHVTRQJZRUEG-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.32
Rot. Bonds3

About 3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine

3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine (PubChem CID 175403126) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine.

Molecular Properties

Compound Name3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine
PubChem CID175403126
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine
SMILESCNCc1ccccc1.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C8H11N.C7H6O3/c1-9-7-8-5-3-2-4-6-8;8-4-5-1-2-6(9)7(10)3-5/h2-6,9H,7H2,1H3;1-4,9-10H
InChIKeyVECHVTRQJZRUEG-UHFFFAOYSA-N
XLogP2.32
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

benzaldehyde;3,4-dihydroxybenzaldehyde
CID 160880582
3-(methylaminomethyl)benzaldehyde
CID 20724862
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287
borane;N-methyl-1-phenylmethanamine
CID 134979061
N-methyl-1-phenylmethanamine;hydrate;hydrochloride
CID 174315758
2,3-dihydroxybenzaldehyde;3,4-dihydroxybenzaldehyde
CID 160982415
ethane;4-(methylaminomethyl)benzene-1,2-diol
CID 142030506
benzaldehyde;N-benzylethanamine
CID 22227487
benzene-1,2-diol;N-benzylformamide
CID 174601153
actinium;3,4-dihydroxybenzaldehyde;4-ethenylbenzene-1,2-diol
CID 160848068
3-hydroxy-4-phenylbenzaldehyde
CID 23143847

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine?
The IUPAC name of 3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine (CID 175403126) is 3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine.
What is the SMILES notation for 3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine?
The canonical SMILES for 3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine is CNCc1ccccc1.O=Cc1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine?
The InChIKey is VECHVTRQJZRUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C7H6O3/c1-9-7-8-5-3-2-4-6-8;8-4-5-1-2-6(9)7(10)3-5/h2-6,9H,7H2,1H3;1-4,9-10H.
What are the key properties of 3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine?
3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine has a molecular weight of 259.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine is sourced from PubChem (CID 175403126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).