1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone

C14H19NO3 — CID 96588279

IUPAC1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone
SMILESCOc1ccc(OC)c2c1CC[C@@](N)(C(C)=O)C2
InChIInChI=1S/C14H19NO3/c1-9(16)14(15)7-6-10-11(8-14)13(18-3)5-4-12(10)17-2/h4-5H,6-8,15H2,1-3H3/t14-/m0/s1
InChIKeyUIROGTXKSYONNE-AWEZNQCLSA-N
MW249.31 g/mol
LogP1.48
Rot. Bonds3

About 1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone

1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone (PubChem CID 96588279) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone
PubChem CID96588279
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone
SMILESCOc1ccc(OC)c2c1CC[C@@](N)(C(C)=O)C2
InChIInChI=1S/C14H19NO3/c1-9(16)14(15)7-6-10-11(8-14)13(18-3)5-4-12(10)17-2/h4-5H,6-8,15H2,1-3H3/t14-/m0/s1
InChIKeyUIROGTXKSYONNE-AWEZNQCLSA-N
XLogP1.48
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 11161407
ethyl 2-amino-4,7-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 91306842
(2S)-2-acetamido-5,8-dimethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 13187696
methyl 2-amino-8-methoxy-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 58467113
ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate
CID 100991299
2-(4,7-dimethoxy-1-methyl-2,3-dihydroinden-1-yl)acetic acid
CID 82159660
2-(aminomethyl)-8-chloro-5-methoxy-3,4-dihydro-1H-naphthalen-2-amine
CID 10263702
2-hydroxy-8-methoxy-5-phenylmethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 13300403
4,7-dimethoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]
CID 90137521
1-(7-methoxy-2,3-dihydro-1H-inden-4-yl)cyclopropan-1-amine
CID 84777430
ethyl 2-[(2R)-2-hydroxy-5-methoxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 125113228
(1-aminocyclopropyl)-(2,6-dimethoxyphenyl)methanone
CID 116811529

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone?
The IUPAC name of 1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone (CID 96588279) is 1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone is COc1ccc(OC)c2c1CC[C@@](N)(C(C)=O)C2.
What is the InChIKey of 1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone?
The InChIKey is UIROGTXKSYONNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(16)14(15)7-6-10-11(8-14)13(18-3)5-4-12(10)17-2/h4-5H,6-8,15H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone?
1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone has a molecular weight of 249.31 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone is sourced from PubChem (CID 96588279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).