methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate

C12H16ClNO3 — CID 43726101

IUPACmethyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1cc(Cl)ccc1O
InChIInChI=1S/C12H16ClNO3/c1-12(2,11(16)17-3)14-7-8-6-9(13)4-5-10(8)15/h4-6,14-15H,7H2,1-3H3
InChIKeyYMLVICYWHCUIGS-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.09
Rot. Bonds4

About methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate

methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate (PubChem CID 43726101) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate
PubChem CID43726101
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namemethyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1cc(Cl)ccc1O
InChIInChI=1S/C12H16ClNO3/c1-12(2,11(16)17-3)14-7-8-6-9(13)4-5-10(8)15/h4-6,14-15H,7H2,1-3H3
InChIKeyYMLVICYWHCUIGS-UHFFFAOYSA-N
XLogP2.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate
CID 66159734
methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate
CID 43725940
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoate
CID 30876031
methyl 2-[(2-ethylphenyl)methylamino]-2-methylpropanoate
CID 62391585
tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740291
methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 61142716
methyl (2R)-2-[(2,4-dichlorophenyl)methylamino]-3-methoxy-2-methylpropanoate
CID 97253468
4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol
CID 115621723
[(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid
CID 123714049
4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol
CID 103460689
4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736136
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate (CID 43726101) is methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate is COC(=O)C(C)(C)NCc1cc(Cl)ccc1O.
What is the InChIKey of methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate?
The InChIKey is YMLVICYWHCUIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-12(2,11(16)17-3)14-7-8-6-9(13)4-5-10(8)15/h4-6,14-15H,7H2,1-3H3.
What are the key properties of methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate?
methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate has a molecular weight of 257.72 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 43726101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).