2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid

C17H21NO3 — CID 65068401

IUPAC2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1ccc2cc(OC)ccc2c1
InChIInChI=1S/C17H21NO3/c1-4-16(17(19)20)18(2)11-12-5-6-14-10-15(21-3)8-7-13(14)9-12/h5-10,16H,4,11H2,1-3H3,(H,19,20)
InChIKeyXKVLYQDCEXHEKC-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.14
Rot. Bonds6

About 2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid

2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid (PubChem CID 65068401) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid
PubChem CID65068401
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1ccc2cc(OC)ccc2c1
InChIInChI=1S/C17H21NO3/c1-4-16(17(19)20)18(2)11-12-5-6-14-10-15(21-3)8-7-13(14)9-12/h5-10,16H,4,11H2,1-3H3,(H,19,20)
InChIKeyXKVLYQDCEXHEKC-UHFFFAOYSA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 65068399
(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 125443485
3-methoxy-2-[(4-methoxyphenyl)methyl-methylamino]propanoic acid
CID 103224591
(2R)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N,N-dimethylpropanamide
CID 8925163
2-[(3-methoxyphenyl)methyl-methylamino]butanamide
CID 62899149
2-[(4-methoxy-6-methyl-2-pyridinyl)methyl-methylamino]butanoic acid
CID 82892879
2-hydroxy-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 115140024
4-methyl-2-[methyl(naphthalen-2-ylmethyl)amino]pentanoic acid
CID 22928341
2-[(6-methoxynaphthalen-2-yl)methyl-propylamino]acetic acid
CID 65064840
(2R)-2-amino-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 119272237
ethane;1-(6-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 142950158
2-(dimethylamino)-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 71415166

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid?
The IUPAC name of 2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid (CID 65068401) is 2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid?
The canonical SMILES for 2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)Cc1ccc2cc(OC)ccc2c1.
What is the InChIKey of 2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid?
The InChIKey is XKVLYQDCEXHEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-16(17(19)20)18(2)11-12-5-6-14-10-15(21-3)8-7-13(14)9-12/h5-10,16H,4,11H2,1-3H3,(H,19,20).
What are the key properties of 2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid?
2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 65068401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).