2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one

C23H29NO5 — CID 110182450

IUPAC2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(c(OC)c1OC)CCC(CNC(C)C(O)c1ccccc1)C2=O
InChIInChI=1S/C23H29NO5/c1-14(20(25)15-8-6-5-7-9-15)24-13-16-10-11-17-18(21(16)26)12-19(27-2)23(29-4)22(17)28-3/h5-9,12,14,16,20,24-25H,10-11,13H2,1-4H3
InChIKeyXHYFWVNGULATEA-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.17
Rot. Bonds8

About 2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one

2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 110182450) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID110182450
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(c(OC)c1OC)CCC(CNC(C)C(O)c1ccccc1)C2=O
InChIInChI=1S/C23H29NO5/c1-14(20(25)15-8-6-5-7-9-15)24-13-16-10-11-17-18(21(16)26)12-19(27-2)23(29-4)22(17)28-3/h5-9,12,14,16,20,24-25H,10-11,13H2,1-4H3
InChIKeyXHYFWVNGULATEA-UHFFFAOYSA-N
XLogP3.17
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one with MolForge

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Related Compounds

(1S)-1-phenyl-N-[[(1R)-4,5,6-trimethoxy-2,3-dihydro-1H-inden-1-yl]methyl]ethanamine
CID 11695824
2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 110182452
5,6,7-trimethoxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 110182442
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 110182438
2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride
CID 110182437
2-[(3,4-dimethoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 12999288
1-phenyl-2-[(2,4,5-trimethoxyphenyl)methylamino]propan-1-ol
CID 667229
(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-phenylpropan-1-ol
CID 125467405
(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-phenylpropan-1-ol
CID 125467402
(1R,2S)-2-[(2-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 54310024
7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 71272183
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 2979607

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one (CID 110182450) is 2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one is COc1cc2c(c(OC)c1OC)CCC(CNC(C)C(O)c1ccccc1)C2=O.
What is the InChIKey of 2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is XHYFWVNGULATEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-14(20(25)15-8-6-5-7-9-15)24-13-16-10-11-17-18(21(16)26)12-19(27-2)23(29-4)22(17)28-3/h5-9,12,14,16,20,24-25H,10-11,13H2,1-4H3.
What are the key properties of 2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one?
2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 399.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 110182450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).