methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate

C17H21NO3 — CID 43726068

IUPACmethyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(C)c1ccc2ccccc2c1O
InChIInChI=1S/C17H21NO3/c1-11(18-17(2,3)16(20)21-4)13-10-9-12-7-5-6-8-14(12)15(13)19/h5-11,18-19H,1-4H3
InChIKeyCRCLEWIXEJXIDG-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.15
Rot. Bonds4

About methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate

methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate (PubChem CID 43726068) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate
PubChem CID43726068
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(C)c1ccc2ccccc2c1O
InChIInChI=1S/C17H21NO3/c1-11(18-17(2,3)16(20)21-4)13-10-9-12-7-5-6-8-14(12)15(13)19/h5-11,18-19H,1-4H3
InChIKeyCRCLEWIXEJXIDG-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.15
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

2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]acetic acid
CID 43135176
methyl 2-(1-hydroxynaphthalen-2-yl)-2-methoxyacetate
CID 135040960
2-[1-(ethoxyamino)ethyl]naphthalen-1-ol
CID 82709739
2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]naphthalen-1-ol
CID 104582863
methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
CID 171896331
4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid
CID 60782934
methyl 2-[1-(1-benzofuran-2-yl)ethylamino]-2-methylpropanoate
CID 43725995
2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]naphthalen-1-ol
CID 79090793
2-[1-(2-methylsulfinylethylamino)ethyl]naphthalen-1-ol
CID 104582523
methyl 2-[1-(2,4-dimethoxyphenyl)ethylamino]-2-methylpropanoate
CID 43726039
2-[1-[(3-methoxycyclobutyl)amino]ethyl]naphthalen-1-ol
CID 104584465
methyl 2-methyl-2-(naphthalen-1-ylamino)propanoate
CID 115128312

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate (CID 43726068) is methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate is COC(=O)C(C)(C)NC(C)c1ccc2ccccc2c1O.
What is the InChIKey of methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate?
The InChIKey is CRCLEWIXEJXIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11(18-17(2,3)16(20)21-4)13-10-9-12-7-5-6-8-14(12)15(13)19/h5-11,18-19H,1-4H3.
What are the key properties of methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate?
methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate has a molecular weight of 287.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate is sourced from PubChem (CID 43726068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).