3-amino-2-(oxan-4-ylmethylamino)benzamide

C13H19N3O2 — CID 112578986

IUPAC3-amino-2-(oxan-4-ylmethylamino)benzamide
SMILESNC(=O)c1cccc(N)c1NCC1CCOCC1
InChIInChI=1S/C13H19N3O2/c14-11-3-1-2-10(13(15)17)12(11)16-8-9-4-6-18-7-5-9/h1-3,9,16H,4-8,14H2,(H2,15,17)
InChIKeyYREWTCHNBPMQBL-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.21
Rot. Bonds4

About 3-amino-2-(oxan-4-ylmethylamino)benzamide

3-amino-2-(oxan-4-ylmethylamino)benzamide (PubChem CID 112578986) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-amino-2-(oxan-4-ylmethylamino)benzamide.

Molecular Properties

Compound Name3-amino-2-(oxan-4-ylmethylamino)benzamide
PubChem CID112578986
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-amino-2-(oxan-4-ylmethylamino)benzamide
SMILESNC(=O)c1cccc(N)c1NCC1CCOCC1
InChIInChI=1S/C13H19N3O2/c14-11-3-1-2-10(13(15)17)12(11)16-8-9-4-6-18-7-5-9/h1-3,9,16H,4-8,14H2,(H2,15,17)
InChIKeyYREWTCHNBPMQBL-UHFFFAOYSA-N
XLogP1.21
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-2-(oxan-4-ylmethylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
3-amino-2-[(2-methylcyclohexyl)methylamino]benzamide
CID 112578623
3-amino-2-[3-(cyclopropylmethoxy)propylamino]benzamide
CID 114098632
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide
CID 113489575
3-amino-2-(oxan-4-yloxy)benzamide
CID 112579800
3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide
CID 112578801
2-amino-3-(cyclobutylmethylamino)benzamide
CID 115544780
3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 112578046
3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine
CID 55225841
ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate
CID 107297989
3-amino-2-[2-(furan-2-yl)ethylamino]benzamide
CID 112578443

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(oxan-4-ylmethylamino)benzamide?
The IUPAC name of 3-amino-2-(oxan-4-ylmethylamino)benzamide (CID 112578986) is 3-amino-2-(oxan-4-ylmethylamino)benzamide.
What is the SMILES notation for 3-amino-2-(oxan-4-ylmethylamino)benzamide?
The canonical SMILES for 3-amino-2-(oxan-4-ylmethylamino)benzamide is NC(=O)c1cccc(N)c1NCC1CCOCC1.
What is the InChIKey of 3-amino-2-(oxan-4-ylmethylamino)benzamide?
The InChIKey is YREWTCHNBPMQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-11-3-1-2-10(13(15)17)12(11)16-8-9-4-6-18-7-5-9/h1-3,9,16H,4-8,14H2,(H2,15,17).
What are the key properties of 3-amino-2-(oxan-4-ylmethylamino)benzamide?
3-amino-2-(oxan-4-ylmethylamino)benzamide has a molecular weight of 249.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(oxan-4-ylmethylamino)benzamide is sourced from PubChem (CID 112578986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).