4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride

C13H17Cl2NO3 — CID 71432484

IUPAC4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(NCc2ccccc2Cl)CCOCC1
InChIInChI=1S/C13H16ClNO3.ClH/c14-11-4-2-1-3-10(11)9-15-13(12(16)17)5-7-18-8-6-13;/h1-4,15H,5-9H2,(H,16,17);1H
InChIKeyBGDPBVGHYOZNJB-UHFFFAOYSA-N
MW306.19 g/mol
LogP2.49
Rot. Bonds4

About 4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride

4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride (PubChem CID 71432484) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride
PubChem CID71432484
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(NCc2ccccc2Cl)CCOCC1
InChIInChI=1S/C13H16ClNO3.ClH/c14-11-4-2-1-3-10(11)9-15-13(12(16)17)5-7-18-8-6-13;/h1-4,15H,5-9H2,(H,16,17);1H
InChIKeyBGDPBVGHYOZNJB-UHFFFAOYSA-N
XLogP2.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2-chlorophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291582
4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid
CID 115291777
1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
CID 81166941
3-(2-chloroanilino)oxolane-3-carboxylic acid
CID 63333124
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid
CID 115292476
1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid
CID 112652752
4-(2-ethylanilino)oxane-4-carboxylic acid
CID 114992560
2-[1-[(2-chlorophenyl)methylamino]cyclobutyl]ethanol;hydrochloride
CID 115673948
4-[[(2R)-2-amino-3-phenylpropanoyl]amino]oxane-4-carboxylic acid
CID 115292457
4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid
CID 115291472
4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid
CID 163926955
4-[(3-chloro-2-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291997

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride?
The IUPAC name of 4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride (CID 71432484) is 4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1(NCc2ccccc2Cl)CCOCC1.
What is the InChIKey of 4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride?
The InChIKey is BGDPBVGHYOZNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3.ClH/c14-11-4-2-1-3-10(11)9-15-13(12(16)17)5-7-18-8-6-13;/h1-4,15H,5-9H2,(H,16,17);1H.
What are the key properties of 4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride?
4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride has a molecular weight of 306.19 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 71432484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).