2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride

C18H21ClNO4- — CID 71297113

IUPAC2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride
SMILESO=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C18H21NO4.ClH/c20-17(15-4-2-1-3-5-15)13-19-10-11-23-16-8-6-14(7-9-16)12-18(21)22;/h1-9,17,19-20H,10-13H2,(H,21,22);1H/p-1/t17-;/m0./s1
InChIKeyKCEFVYIWOQSJCH-LMOVPXPDSA-M
MW350.82 g/mol
LogP-0.98
Rot. Bonds9

About 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride

2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride (PubChem CID 71297113) has the molecular formula C18H21ClNO4- and a molecular weight of 350.82 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride.

Molecular Properties

Compound Name2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride
PubChem CID71297113
Molecular FormulaC18H21ClNO4-
Molecular Weight350.82 g/mol
Exact Mass350.12
IUPAC Name2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride
SMILESO=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C18H21NO4.ClH/c20-17(15-4-2-1-3-5-15)13-19-10-11-23-16-8-6-14(7-9-16)12-18(21)22;/h1-9,17,19-20H,10-13H2,(H,21,22);1H/p-1/t17-;/m0./s1
InChIKeyKCEFVYIWOQSJCH-LMOVPXPDSA-M
XLogP-0.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid
CID 18997241
2-[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]acetamide
CID 22750171
2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid
CID 18434378
2-[4-[2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethoxy]phenyl]acetamide
CID 54157516
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]acetamide;hydrochloride
CID 67791193
2-hydroxy-5-[2-[(2-hydroxy-2-phenylethyl)amino]ethoxy]benzamide
CID 23276135
2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide
CID 59970246
methyl 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetate
CID 54411286
(2R)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]propanoic acid
CID 67001965
2-[4-[2-[[2-(2-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenoxy]acetic acid
CID 10269121
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-phenoxyacetamide
CID 21426688
2-(2-phenoxyethylamino)acetic acid
CID 13236095

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride?
The IUPAC name of 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride (CID 71297113) is 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride.
What is the SMILES notation for 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride?
The canonical SMILES for 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride is O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1.[Cl-].
What is the InChIKey of 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride?
The InChIKey is KCEFVYIWOQSJCH-LMOVPXPDSA-M. The full InChI is InChI=1S/C18H21NO4.ClH/c20-17(15-4-2-1-3-5-15)13-19-10-11-23-16-8-6-14(7-9-16)12-18(21)22;/h1-9,17,19-20H,10-13H2,(H,21,22);1H/p-1/t17-;/m0./s1.
What are the key properties of 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride?
2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride has a molecular weight of 350.82 g/mol, XLogP of -0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride is sourced from PubChem (CID 71297113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).