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

C13H17NO2 — CID 57232456

IUPAC(2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CC[C@H]1CNCCO
InChIInChI=1S/C13H17NO2/c15-8-7-14-9-11-6-5-10-3-1-2-4-12(10)13(11)16/h1-4,11,14-15H,5-9H2/t11-/m0/s1
InChIKeyBTIZAKVTCCDQNG-NSHDSACASA-N
MW219.28 g/mol
LogP1.01
Rot. Bonds4

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

(2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 57232456) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID57232456
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CC[C@H]1CNCCO
InChIInChI=1S/C13H17NO2/c15-8-7-14-9-11-6-5-10-3-1-2-4-12(10)13(11)16/h1-4,11,14-15H,5-9H2/t11-/m0/s1
InChIKeyBTIZAKVTCCDQNG-NSHDSACASA-N
XLogP1.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-phenylethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10062167
2-(3-hydroxypropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79429583
2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10448999
2-(cyclopropylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79429212
2-propyl-3,4-dihydro-2H-naphthalen-1-one
CID 10877906
(2R)-2-(2-methylpropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 14921451
(2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 40603057
(2S)-2-[[[(1R,3R)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 22838235
6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid
CID 18623264
6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 66047163
(2R)-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 98051177
2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 14721583

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 57232456) is (2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1c2ccccc2CC[C@H]1CNCCO.
What is the InChIKey of (2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BTIZAKVTCCDQNG-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO2/c15-8-7-14-9-11-6-5-10-3-1-2-4-12(10)13(11)16/h1-4,11,14-15H,5-9H2/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one?
(2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 219.28 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 57232456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).