3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid

C13H18ClNO3 — CID 65060942

IUPAC3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1cc(Cl)ccc1O)C(C)CC(=O)O
InChIInChI=1S/C13H18ClNO3/c1-3-15(9(2)6-13(17)18)8-10-7-11(14)4-5-12(10)16/h4-5,7,9,16H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyOVMJVDSMHSINGD-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.73
Rot. Bonds6

About 3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid

3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid (PubChem CID 65060942) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid
PubChem CID65060942
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1cc(Cl)ccc1O)C(C)CC(=O)O
InChIInChI=1S/C13H18ClNO3/c1-3-15(9(2)6-13(17)18)8-10-7-11(14)4-5-12(10)16/h4-5,7,9,16H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyOVMJVDSMHSINGD-UHFFFAOYSA-N
XLogP2.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid
CID 65060655
3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
CID 113471092
3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
CID 65060850
3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid
CID 65060898
3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
CID 65060651
3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid
CID 62827100
3-[ethyl-[(5-fluoro-2-methoxyphenyl)methyl]amino]butanoic acid
CID 62827812
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559
2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid
CID 79269154
4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068329
3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid
CID 62828347
3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid
CID 55122799

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid (CID 65060942) is 3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid is CCN(Cc1cc(Cl)ccc1O)C(C)CC(=O)O.
What is the InChIKey of 3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid?
The InChIKey is OVMJVDSMHSINGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-15(9(2)6-13(17)18)8-10-7-11(14)4-5-12(10)16/h4-5,7,9,16H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid?
3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid is sourced from PubChem (CID 65060942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).