3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid

C12H14ClNO3 — CID 63087283

IUPAC3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCO2)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c13-10-6-8(12(15)16)3-4-11(10)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyWPURNRSUUMHYGM-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.63
Rot. Bonds4

About 3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid

3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid (PubChem CID 63087283) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
PubChem CID63087283
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCO2)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c13-10-6-8(12(15)16)3-4-11(10)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyWPURNRSUUMHYGM-UHFFFAOYSA-N
XLogP2.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
CID 55182376
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
CID 82836476
3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99978317
4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid
CID 175517386
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 55181036
2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline
CID 104726778
4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988466
3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide
CID 133164866

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid (CID 63087283) is 3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCC2CCCO2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid?
The InChIKey is WPURNRSUUMHYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-10-6-8(12(15)16)3-4-11(10)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16).
What are the key properties of 3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid?
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 63087283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).