3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide

C16H19N3O2 — CID 107231481

IUPAC3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCc2ccc(CO)cc2)c(N)c1
InChIInChI=1S/C16H19N3O2/c1-18-16(21)13-6-7-15(14(17)8-13)19-9-11-2-4-12(10-20)5-3-11/h2-8,19-20H,9-10,17H2,1H3,(H,18,21)
InChIKeyLZKRHFWJOIOKBL-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.73
Rot. Bonds5

About 3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide

3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide (PubChem CID 107231481) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide
PubChem CID107231481
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCc2ccc(CO)cc2)c(N)c1
InChIInChI=1S/C16H19N3O2/c1-18-16(21)13-6-7-15(14(17)8-13)19-9-11-2-4-12(10-20)5-3-11/h2-8,19-20H,9-10,17H2,1H3,(H,18,21)
InChIKeyLZKRHFWJOIOKBL-UHFFFAOYSA-N
XLogP1.73
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide
CID 107231465
3-amino-4-[(4-fluorophenyl)methylamino]-N-methylbenzamide
CID 82988834
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide
CID 82999428
1-[3-amino-4-[(4-methylphenyl)methylamino]phenyl]ethanone
CID 82482011
3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide
CID 82999869
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzamide
CID 82989279
3-amino-N-methyl-4-(pyridin-2-ylmethylamino)benzamide
CID 82989252
3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-N-methylbenzamide
CID 106369913
3-amino-4-(2-cyclopropylethylamino)-N-methylbenzamide
CID 83000366
3-amino-N-methyl-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 82988789
3-amino-4-[2-(2-amino-2-oxoethoxy)ethylamino]-N-methylbenzamide
CID 106234375
1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone
CID 70645632

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide?
The IUPAC name of 3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide (CID 107231481) is 3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide?
The canonical SMILES for 3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide is CNC(=O)c1ccc(NCc2ccc(CO)cc2)c(N)c1.
What is the InChIKey of 3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide?
The InChIKey is LZKRHFWJOIOKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18-16(21)13-6-7-15(14(17)8-13)19-9-11-2-4-12(10-20)5-3-11/h2-8,19-20H,9-10,17H2,1H3,(H,18,21).
What are the key properties of 3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide?
3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide has a molecular weight of 285.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide is sourced from PubChem (CID 107231481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).