2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol

C21H33NO2 — CID 70863293

IUPAC2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol
SMILESCCCCCCCOc1ccc2c(c1)CC=CC2CC(C)(N)CO
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-13-24-19-11-12-20-17(14-19)9-8-10-18(20)15-21(2,22)16-23/h8,10-12,14,18,23H,3-7,9,13,15-16,22H2,1-2H3
InChIKeyVTYYZNJIEDQGQR-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.33
Rot. Bonds10

About 2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol

2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol (PubChem CID 70863293) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol
PubChem CID70863293
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol
SMILESCCCCCCCOc1ccc2c(c1)CC=CC2CC(C)(N)CO
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-13-24-19-11-12-20-17(14-19)9-8-10-18(20)15-21(2,22)16-23/h8,10-12,14,18,23H,3-7,9,13,15-16,22H2,1-2H3
InChIKeyVTYYZNJIEDQGQR-UHFFFAOYSA-N
XLogP4.33
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol
CID 25018295
(2S)-2-amino-2-[(2R)-6-heptoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-ol
CID 71030338
5-octoxy-2,3-dihydro-1H-inden-1-ol
CID 107684624
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
2-amino-2-methyl-5-(4-propoxyphenoxy)pentan-1-ol
CID 64802925
2-[(2S)-6-heptoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-amine
CID 71030229
6-hexoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 55194028
2-(3-octoxyphenyl)ethanol
CID 141227544
2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol
CID 24877337
1,3-dihexadecoxybenzene
CID 12686834
4-methyl-7-pentoxy-3,4-dihydro-1H-naphthalen-2-one
CID 158325360

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol?
The IUPAC name of 2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol (CID 70863293) is 2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol?
The canonical SMILES for 2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol is CCCCCCCOc1ccc2c(c1)CC=CC2CC(C)(N)CO.
What is the InChIKey of 2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol?
The InChIKey is VTYYZNJIEDQGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-3-4-5-6-7-13-24-19-11-12-20-17(14-19)9-8-10-18(20)15-21(2,22)16-23/h8,10-12,14,18,23H,3-7,9,13,15-16,22H2,1-2H3.
What are the key properties of 2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol?
2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol has a molecular weight of 331.50 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 70863293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).