2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid

C20H27NO3 — CID 175558771

IUPAC2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid
SMILESCOc1ccc2ccccc2c1CNC(CCC(C)(C)C)C(=O)O
InChIInChI=1S/C20H27NO3/c1-20(2,3)12-11-17(19(22)23)21-13-16-15-8-6-5-7-14(15)9-10-18(16)24-4/h5-10,17,21H,11-13H2,1-4H3,(H,22,23)
InChIKeyTYWDLJYAIYLGNG-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.22
Rot. Bonds7

About 2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid

2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid (PubChem CID 175558771) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid
PubChem CID175558771
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid
SMILESCOc1ccc2ccccc2c1CNC(CCC(C)(C)C)C(=O)O
InChIInChI=1S/C20H27NO3/c1-20(2,3)12-11-17(19(22)23)21-13-16-15-8-6-5-7-14(15)9-10-18(16)24-4/h5-10,17,21H,11-13H2,1-4H3,(H,22,23)
InChIKeyTYWDLJYAIYLGNG-UHFFFAOYSA-N
XLogP4.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496485
methyl 2-[(2-methoxynaphthalen-1-yl)methylamino]propanoate
CID 60780634
5,5-dimethyl-2-(quinolin-2-ylmethylamino)hexanoic acid
CID 175558784
(2S)-2-amino-N-[(2-methoxynaphthalen-1-yl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119709365
(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540
2-[(2-methoxynaphthalen-1-yl)methylamino]butan-1-ol
CID 3160564
2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid
CID 67611600
(2S)-2-(isoquinolin-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496542
N-[(2-methoxynaphthalen-1-yl)methyl]butan-2-amine;hydrochloride
CID 17292334
N-[(2-methoxynaphthalen-1-yl)methyl]hexan-2-amine
CID 63478488
4-amino-N-[(2-methoxynaphthalen-1-yl)methyl]pentanamide;hydrochloride
CID 120559869
2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 66527244

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid?
The IUPAC name of 2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid (CID 175558771) is 2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid?
The canonical SMILES for 2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid is COc1ccc2ccccc2c1CNC(CCC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid?
The InChIKey is TYWDLJYAIYLGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-20(2,3)12-11-17(19(22)23)21-13-16-15-8-6-5-7-14(15)9-10-18(16)24-4/h5-10,17,21H,11-13H2,1-4H3,(H,22,23).
What are the key properties of 2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid?
2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid has a molecular weight of 329.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 175558771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).