N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide

C17H18N2O4 — CID 144537532

IUPACN-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide
SMILESCc1ccc(O)c(O)c1C(=O)N(C=O)Cc1cccc(CN)c1
InChIInChI=1S/C17H18N2O4/c1-11-5-6-14(21)16(22)15(11)17(23)19(10-20)9-13-4-2-3-12(7-13)8-18/h2-7,10,21-22H,8-9,18H2,1H3
InChIKeyPENFLUKZZSIEFS-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.66
Rot. Bonds5

About N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide

N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide (PubChem CID 144537532) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide
PubChem CID144537532
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide
SMILESCc1ccc(O)c(O)c1C(=O)N(C=O)Cc1cccc(CN)c1
InChIInChI=1S/C17H18N2O4/c1-11-5-6-14(21)16(22)15(11)17(23)19(10-20)9-13-4-2-3-12(7-13)8-18/h2-7,10,21-22H,8-9,18H2,1H3
InChIKeyPENFLUKZZSIEFS-UHFFFAOYSA-N
XLogP1.66
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[[3-(aminomethyl)phenyl]methyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 80743611
2-[[3-(aminomethyl)phenyl]methyl-methylamino]acetamide
CID 43248742
N-[[3-(aminomethyl)phenyl]methyl]-2-hydroxy-4-methylbenzamide
CID 43589395
N-[[3-(aminomethyl)phenyl]methyl]-N,2-dimethylpropanamide
CID 43248598
N-[[3-(aminomethyl)phenyl]methyl]-N,2,2-trimethylpropanamide
CID 43248602
ethyl 2-[[3-(aminomethyl)phenyl]methyl-methylamino]acetate
CID 63380673
[3-[(dibenzylamino)methyl]phenyl]methanamine
CID 39147916
2-amino-N-benzyl-N-formylacetamide
CID 174343019
N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-N-methylbenzamide
CID 43248673
2-[[3-(aminomethyl)phenyl]methyl-methylamino]-N-(3-methoxypropyl)propanamide
CID 43248778
N-[[3-(aminomethyl)phenyl]methyl]-2-fluoro-N-methylbenzamide
CID 43248666
N-[[3-(aminomethyl)phenyl]methyl]-N,3-dimethylbutanamide
CID 43248665

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide (CID 144537532) is N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide is Cc1ccc(O)c(O)c1C(=O)N(C=O)Cc1cccc(CN)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide?
The InChIKey is PENFLUKZZSIEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-5-6-14(21)16(22)15(11)17(23)19(10-20)9-13-4-2-3-12(7-13)8-18/h2-7,10,21-22H,8-9,18H2,1H3.
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide?
N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide has a molecular weight of 314.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide is sourced from PubChem (CID 144537532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).