(2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one

C18H19NO2 — CID 40603057

IUPAC(2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc(NC[C@@H]2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C18H19NO2/c1-21-16-10-8-15(9-11-16)19-12-14-7-6-13-4-2-3-5-17(13)18(14)20/h2-5,8-11,14,19H,6-7,12H2,1H3/t14-/m0/s1
InChIKeyRJJNAJKCJVYRTR-AWEZNQCLSA-N
MW281.36 g/mol
LogP3.55
Rot. Bonds4

About (2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one

(2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 40603057) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID40603057
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc(NC[C@@H]2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C18H19NO2/c1-21-16-10-8-15(9-11-16)19-12-14-7-6-13-4-2-3-5-17(13)18(14)20/h2-5,8-11,14,19H,6-7,12H2,1H3/t14-/m0/s1
InChIKeyRJJNAJKCJVYRTR-AWEZNQCLSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one
CID 56693784
(2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 57232456
2-propyl-3,4-dihydro-2H-naphthalen-1-one
CID 10877906
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
(2R)-2-(2-methylpropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 14921451
2-ethyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 10845865
2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10448999
2-[(2-phenylethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10062167
2-(cyclopropylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79429212
2-[3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-naphthalen-1-one
CID 103410639
2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one
CID 3454833
1-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 101467069

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 40603057) is (2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one is COc1ccc(NC[C@@H]2CCc3ccccc3C2=O)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is RJJNAJKCJVYRTR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO2/c1-21-16-10-8-15(9-11-16)19-12-14-7-6-13-4-2-3-5-17(13)18(14)20/h2-5,8-11,14,19H,6-7,12H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one?
(2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 281.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 40603057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).