2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid

C18H21NO4 — CID 175646753

IUPAC2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid
SMILESCCN(CC)c1ccc([C@@H](O)c2ccccc2C(=O)O)c(O)c1
InChIInChI=1S/C18H21NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,17,20-21H,3-4H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyBSDZUALXILGMLJ-KRWDZBQOSA-N
MW315.37 g/mol
LogP3.02
Rot. Bonds6

About 2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid

2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid (PubChem CID 175646753) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid
PubChem CID175646753
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid
SMILESCCN(CC)c1ccc([C@@H](O)c2ccccc2C(=O)O)c(O)c1
InChIInChI=1S/C18H21NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,17,20-21H,3-4H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyBSDZUALXILGMLJ-KRWDZBQOSA-N
XLogP3.02
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid?
The IUPAC name of 2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid (CID 175646753) is 2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid.
What is the SMILES notation for 2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid?
The canonical SMILES for 2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid is CCN(CC)c1ccc([C@@H](O)c2ccccc2C(=O)O)c(O)c1.
What is the InChIKey of 2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid?
The InChIKey is BSDZUALXILGMLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,17,20-21H,3-4H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of 2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid?
2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 175646753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).