N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide

C19H23N3O3 — CID 59934759

IUPACN-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide
SMILESCc1ccc(O)c(NC(=O)CCC(=O)NCc2cccc(CN)c2)c1
InChIInChI=1S/C19H23N3O3/c1-13-5-6-17(23)16(9-13)22-19(25)8-7-18(24)21-12-15-4-2-3-14(10-15)11-20/h2-6,9-10,23H,7-8,11-12,20H2,1H3,(H,21,24)(H,22,25)
InChIKeyYFEHSHNOUILVAS-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.19
Rot. Bonds7

About N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide

N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide (PubChem CID 59934759) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide
PubChem CID59934759
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide
SMILESCc1ccc(O)c(NC(=O)CCC(=O)NCc2cccc(CN)c2)c1
InChIInChI=1S/C19H23N3O3/c1-13-5-6-17(23)16(9-13)22-19(25)8-7-18(24)21-12-15-4-2-3-14(10-15)11-20/h2-6,9-10,23H,7-8,11-12,20H2,1H3,(H,21,24)(H,22,25)
InChIKeyYFEHSHNOUILVAS-UHFFFAOYSA-N
XLogP2.19
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[3-(aminomethyl)phenyl]methyl]propanamide;dihydrochloride
CID 138011978
N-[[3-(aminomethyl)phenyl]methyl]-N'-(2,5-dimethylphenyl)oxamide
CID 108519011
N-[[3-(aminomethyl)phenyl]methyl]-2-hydroxy-4-methylbenzamide
CID 43589395
N'-hydroxy-N-(2-hydroxy-5-methylphenyl)butanediamide
CID 87750237
N'-[[3-(aminomethyl)phenyl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108518093
N-[[3-(aminomethyl)phenyl]methyl]propanamide;vanadium;hydrate
CID 25061500
3-(2-aminophenyl)-N-(2-hydroxy-5-methylphenyl)propanamide
CID 107273233
5-(2-hydroxy-5-methylanilino)-5-oxopentanoate
CID 7162461
2-(2,6-dimethylphenoxy)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 29249229
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
N,N'-bis(2-hydroxy-5-methylphenyl)-2-methylpentanediamide
CID 20778624
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide (CID 59934759) is N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide is Cc1ccc(O)c(NC(=O)CCC(=O)NCc2cccc(CN)c2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide?
The InChIKey is YFEHSHNOUILVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-5-6-17(23)16(9-13)22-19(25)8-7-18(24)21-12-15-4-2-3-14(10-15)11-20/h2-6,9-10,23H,7-8,11-12,20H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide?
N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide has a molecular weight of 341.41 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide is sourced from PubChem (CID 59934759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).