(1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol

C19H29NO3 — CID 97336687

IUPAC(1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol
SMILESCOc1ccc2c(c1)[C@](O)(CNC1C[C@@H](C)O[C@@H](C)C1)CCC2
InChIInChI=1S/C19H29NO3/c1-13-9-16(10-14(2)23-13)20-12-19(21)8-4-5-15-6-7-17(22-3)11-18(15)19/h6-7,11,13-14,16,20-21H,4-5,8-10,12H2,1-3H3/t13-,14+,16?,19-/m1/s1
InChIKeyVWIJCIOGOZTDID-BOLVMYDOSA-N
MW319.44 g/mol
LogP2.76
Rot. Bonds4

About (1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol

(1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol (PubChem CID 97336687) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is (1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol
PubChem CID97336687
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name(1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol
SMILESCOc1ccc2c(c1)[C@](O)(CNC1C[C@@H](C)O[C@@H](C)C1)CCC2
InChIInChI=1S/C19H29NO3/c1-13-9-16(10-14(2)23-13)20-12-19(21)8-4-5-15-6-7-17(22-3)11-18(15)19/h6-7,11,13-14,16,20-21H,4-5,8-10,12H2,1-3H3/t13-,14+,16?,19-/m1/s1
InChIKeyVWIJCIOGOZTDID-BOLVMYDOSA-N
XLogP2.76
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol?
The IUPAC name of (1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol (CID 97336687) is (1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol.
What is the SMILES notation for (1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol?
The canonical SMILES for (1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol is COc1ccc2c(c1)[C@](O)(CNC1C[C@@H](C)O[C@@H](C)C1)CCC2.
What is the InChIKey of (1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol?
The InChIKey is VWIJCIOGOZTDID-BOLVMYDOSA-N. The full InChI is InChI=1S/C19H29NO3/c1-13-9-16(10-14(2)23-13)20-12-19(21)8-4-5-15-6-7-17(22-3)11-18(15)19/h6-7,11,13-14,16,20-21H,4-5,8-10,12H2,1-3H3/t13-,14+,16?,19-/m1/s1.
What are the key properties of (1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol?
(1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol has a molecular weight of 319.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]methyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol is sourced from PubChem (CID 97336687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).