3-amino-4-(oxan-2-ylmethylamino)benzoic acid

C13H18N2O3 — CID 55013425

IUPAC3-amino-4-(oxan-2-ylmethylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCC1CCCCO1
InChIInChI=1S/C13H18N2O3/c14-11-7-9(13(16)17)4-5-12(11)15-8-10-3-1-2-6-18-10/h4-5,7,10,15H,1-3,6,8,14H2,(H,16,17)
InChIKeyBQGMRJQWJXKZOS-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.95
Rot. Bonds4

About 3-amino-4-(oxan-2-ylmethylamino)benzoic acid

3-amino-4-(oxan-2-ylmethylamino)benzoic acid (PubChem CID 55013425) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-amino-4-(oxan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(oxan-2-ylmethylamino)benzoic acid
PubChem CID55013425
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-amino-4-(oxan-2-ylmethylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCC1CCCCO1
InChIInChI=1S/C13H18N2O3/c14-11-7-9(13(16)17)4-5-12(11)15-8-10-3-1-2-6-18-10/h4-5,7,10,15H,1-3,6,8,14H2,(H,16,17)
InChIKeyBQGMRJQWJXKZOS-UHFFFAOYSA-N
XLogP1.95
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.95
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-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide
CID 133164866
[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133164871
[3-amino-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 100623135
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid
CID 63952709
3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 65157363
3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99978317
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
CID 82836476
4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid
CID 175517386

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(oxan-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-amino-4-(oxan-2-ylmethylamino)benzoic acid (CID 55013425) is 3-amino-4-(oxan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(oxan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(oxan-2-ylmethylamino)benzoic acid is Nc1cc(C(=O)O)ccc1NCC1CCCCO1.
What is the InChIKey of 3-amino-4-(oxan-2-ylmethylamino)benzoic acid?
The InChIKey is BQGMRJQWJXKZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-11-7-9(13(16)17)4-5-12(11)15-8-10-3-1-2-6-18-10/h4-5,7,10,15H,1-3,6,8,14H2,(H,16,17).
What are the key properties of 3-amino-4-(oxan-2-ylmethylamino)benzoic acid?
3-amino-4-(oxan-2-ylmethylamino)benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(oxan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 55013425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).