2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one

C20H23NO3 — CID 10448999

IUPAC2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc(CCNCC2CCc3ccccc3C2=O)ccc1O
InChIInChI=1S/C20H23NO3/c1-24-19-12-14(6-9-18(19)22)10-11-21-13-16-8-7-15-4-2-3-5-17(15)20(16)23/h2-6,9,12,16,21-22H,7-8,10-11,13H2,1H3
InChIKeyHKUAXRWMMCWAHR-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.98
Rot. Bonds6

About 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one

2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10448999) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID10448999
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc(CCNCC2CCc3ccccc3C2=O)ccc1O
InChIInChI=1S/C20H23NO3/c1-24-19-12-14(6-9-18(19)22)10-11-21-13-16-8-7-15-4-2-3-5-17(15)20(16)23/h2-6,9,12,16,21-22H,7-8,10-11,13H2,1H3
InChIKeyHKUAXRWMMCWAHR-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(1R,2R)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-2-methoxyphenol
CID 100717336
4-[[[(1S,2S)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-2-methoxyphenol
CID 100717360
2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 14721583
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 110648738
4-[(9H-fluoren-9-ylamino)methyl]-2-methoxyphenol
CID 57427913
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
CID 95121443
2-methoxy-4-[(3-phenylpropylamino)methyl]phenol
CID 28646730
2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol
CID 115978573
2-(4-hydroxy-3-methoxyphenyl)ethylazanium
CID 6927014
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 18794704
2-methoxy-4-[[(2-methylcyclopropyl)methylamino]methyl]phenol
CID 115978487

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 10448999) is 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one is COc1cc(CCNCC2CCc3ccccc3C2=O)ccc1O.
What is the InChIKey of 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is HKUAXRWMMCWAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-24-19-12-14(6-9-18(19)22)10-11-21-13-16-8-7-15-4-2-3-5-17(15)20(16)23/h2-6,9,12,16,21-22H,7-8,10-11,13H2,1H3.
What are the key properties of 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one?
2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 325.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10448999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).