methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate

C17H21NO2 — CID 79623968

IUPACmethyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCc1cccc2ccccc12
InChIInChI=1S/C17H21NO2/c1-17(2,16(19)20-3)12-18-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,18H,11-12H2,1-3H3
InChIKeyVQYKPKRNRXGSDX-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.13
Rot. Bonds5

About methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate

methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate (PubChem CID 79623968) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate
PubChem CID79623968
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namemethyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCc1cccc2ccccc12
InChIInChI=1S/C17H21NO2/c1-17(2,16(19)20-3)12-18-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,18H,11-12H2,1-3H3
InChIKeyVQYKPKRNRXGSDX-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,2-dimethyl-3-[(6-methyl-2-pyridinyl)methylamino]propanoate
CID 79623760
2-methyl-2-[(naphthalen-1-ylmethylamino)methyl]butan-1-ol
CID 81419243
methyl 4-(naphthalen-1-ylmethylamino)butanoate
CID 60676758
methyl 3-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylpropanoate
CID 115952595
N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride
CID 17290740
methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate
CID 79623867
2-chloro-2,2-difluoro-N-(naphthalen-1-ylmethyl)ethanamine
CID 23656681
N-(2-hydroxy-2-methylpropyl)-2-naphthalen-1-ylacetamide
CID 65110602
N,N-dimethyl-2-(naphthalen-1-ylmethylamino)acetamide
CID 21468663
1-(naphthalen-1-ylmethylamino)propan-2-ol;oxalic acid
CID 171155033
methyl 3-(imidazo[1,2-a]pyridin-2-ylmethylamino)-2,2-dimethylpropanoate
CID 75519312
2-(2-methoxyethylamino)-N-(naphthalen-1-ylmethyl)acetamide;hydrochloride
CID 119709577

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate (CID 79623968) is methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate is COC(=O)C(C)(C)CNCc1cccc2ccccc12.
What is the InChIKey of methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate?
The InChIKey is VQYKPKRNRXGSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(2,16(19)20-3)12-18-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,18H,11-12H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate?
methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate has a molecular weight of 271.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate is sourced from PubChem (CID 79623968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).