2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid

C17H20N2O3 — CID 165453038

IUPAC2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid
SMILESNc1cc(CC(=O)O)ccc1N(CCO)Cc1ccccc1
InChIInChI=1S/C17H20N2O3/c18-15-10-14(11-17(21)22)6-7-16(15)19(8-9-20)12-13-4-2-1-3-5-13/h1-7,10,20H,8-9,11-12,18H2,(H,21,22)
InChIKeyHDFIRMKHXMKDJN-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.89
Rot. Bonds7

About 2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid

2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid (PubChem CID 165453038) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid
PubChem CID165453038
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid
SMILESNc1cc(CC(=O)O)ccc1N(CCO)Cc1ccccc1
InChIInChI=1S/C17H20N2O3/c18-15-10-14(11-17(21)22)6-7-16(15)19(8-9-20)12-13-4-2-1-3-5-13/h1-7,10,20H,8-9,11-12,18H2,(H,21,22)
InChIKeyHDFIRMKHXMKDJN-UHFFFAOYSA-N
XLogP1.89
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid
CID 165460297
2-(2-amino-N-benzyl-5-chloroanilino)ethanol
CID 115468874
2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol
CID 116735819
2-[2-[benzyl(2-hydroxyethyl)amino]-4-fluorophenyl]acetamide
CID 140564775
2-[N-benzyl-2-methyl-4-(methylaminomethyl)anilino]ethanol
CID 62125453
2-N,2-N-dibenzylbenzene-1,2-diamine
CID 23459358
2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile
CID 115499378
4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile
CID 63092619
3-amino-4-[benzyl(propyl)amino]benzonitrile
CID 43587707
3-[benzyl(2-hydroxyethyl)amino]-2-methylphenol
CID 141277151
2-[N-benzyl-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 113222214
2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol
CID 122176806

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid (CID 165453038) is 2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid is Nc1cc(CC(=O)O)ccc1N(CCO)Cc1ccccc1.
What is the InChIKey of 2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid?
The InChIKey is HDFIRMKHXMKDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c18-15-10-14(11-17(21)22)6-7-16(15)19(8-9-20)12-13-4-2-1-3-5-13/h1-7,10,20H,8-9,11-12,18H2,(H,21,22).
What are the key properties of 2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid?
2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid has a molecular weight of 300.36 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid is sourced from PubChem (CID 165453038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).