2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid

C13H16ClNO3 — CID 61311488

IUPAC2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid
SMILESO=C(O)CN(CC1CCOC1)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3/c14-11-2-1-3-12(6-11)15(8-13(16)17)7-10-4-5-18-9-10/h1-3,6,10H,4-5,7-9H2,(H,16,17)
InChIKeyDEDVWAUCBUBCAQ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.27
Rot. Bonds5

About 2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid

2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid (PubChem CID 61311488) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid
PubChem CID61311488
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid
SMILESO=C(O)CN(CC1CCOC1)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3/c14-11-2-1-3-12(6-11)15(8-13(16)17)7-10-4-5-18-9-10/h1-3,6,10H,4-5,7-9H2,(H,16,17)
InChIKeyDEDVWAUCBUBCAQ-UHFFFAOYSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-N-(oxetan-3-yl)anilino]acetic acid
CID 83824916
2-[N-(carboxymethyl)-3-chloroanilino]acetate
CID 58908246
2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid
CID 61202601
2-(3-chloro-N-cyclopentylanilino)acetic acid
CID 60833680
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
N-ethyl-2-(N-ethylanilino)-N-(oxolan-3-ylmethyl)acetamide
CID 51097037
1-(3-chlorophenyl)-2-(oxolan-3-ylmethoxy)ethanone
CID 54976813
2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
CID 114525879
2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid
CID 64988017
2-[N-(cyclohexylmethyl)anilino]acetic acid
CID 60839263
methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate
CID 102556392
3-[1-(3-chlorophenyl)ethyl]-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea
CID 86999635

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid (CID 61311488) is 2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid is O=C(O)CN(CC1CCOC1)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid?
The InChIKey is DEDVWAUCBUBCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-11-2-1-3-12(6-11)15(8-13(16)17)7-10-4-5-18-9-10/h1-3,6,10H,4-5,7-9H2,(H,16,17).
What are the key properties of 2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid?
2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid has a molecular weight of 269.73 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid is sourced from PubChem (CID 61311488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).