3-amino-4-(oxolan-3-ylmethylamino)benzamide

C12H17N3O2 — CID 62822752

IUPAC3-amino-4-(oxolan-3-ylmethylamino)benzamide
SMILESNC(=O)c1ccc(NCC2CCOC2)c(N)c1
InChIInChI=1S/C12H17N3O2/c13-10-5-9(12(14)16)1-2-11(10)15-6-8-3-4-17-7-8/h1-2,5,8,15H,3-4,6-7,13H2,(H2,14,16)
InChIKeyZIQFBXIYQQBOER-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.82
Rot. Bonds4

About 3-amino-4-(oxolan-3-ylmethylamino)benzamide

3-amino-4-(oxolan-3-ylmethylamino)benzamide (PubChem CID 62822752) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-amino-4-(oxolan-3-ylmethylamino)benzamide.

Molecular Properties

Compound Name3-amino-4-(oxolan-3-ylmethylamino)benzamide
PubChem CID62822752
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-amino-4-(oxolan-3-ylmethylamino)benzamide
SMILESNC(=O)c1ccc(NCC2CCOC2)c(N)c1
InChIInChI=1S/C12H17N3O2/c13-10-5-9(12(14)16)1-2-11(10)15-6-8-3-4-17-7-8/h1-2,5,8,15H,3-4,6-7,13H2,(H2,14,16)
InChIKeyZIQFBXIYQQBOER-UHFFFAOYSA-N
XLogP0.82
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(oxolan-3-ylmethylamino)benzamide
CID 43706987
3-amino-N,N-dimethyl-4-(oxan-4-ylmethylamino)benzamide
CID 82989654
3-amino-N-ethyl-4-(oxan-4-ylmethylamino)benzamide
CID 83000421
3-amino-4-[(3-hydroxycyclohexyl)methylamino]benzamide
CID 106119994
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
4-chloro-3-(oxan-4-ylmethylamino)benzamide
CID 62386664
3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 86612462
3-amino-5-(oxolan-3-ylmethylamino)thiophene-2-carboxamide
CID 103507144
4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid
CID 43728204
3-amino-4-[2-[cyclopropyl(methyl)amino]ethylamino]benzamide
CID 62976085
3-amino-4-(ethylamino)benzamide
CID 43448330
3-amino-4-[(2-amino-2-oxoethyl)amino]benzamide
CID 43448331

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(oxolan-3-ylmethylamino)benzamide?
The IUPAC name of 3-amino-4-(oxolan-3-ylmethylamino)benzamide (CID 62822752) is 3-amino-4-(oxolan-3-ylmethylamino)benzamide.
What is the SMILES notation for 3-amino-4-(oxolan-3-ylmethylamino)benzamide?
The canonical SMILES for 3-amino-4-(oxolan-3-ylmethylamino)benzamide is NC(=O)c1ccc(NCC2CCOC2)c(N)c1.
What is the InChIKey of 3-amino-4-(oxolan-3-ylmethylamino)benzamide?
The InChIKey is ZIQFBXIYQQBOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-10-5-9(12(14)16)1-2-11(10)15-6-8-3-4-17-7-8/h1-2,5,8,15H,3-4,6-7,13H2,(H2,14,16).
What are the key properties of 3-amino-4-(oxolan-3-ylmethylamino)benzamide?
3-amino-4-(oxolan-3-ylmethylamino)benzamide has a molecular weight of 235.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(oxolan-3-ylmethylamino)benzamide is sourced from PubChem (CID 62822752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).