2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol

C19H31NO4 — CID 24877337

IUPAC2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol
SMILESCCCCOCCOc1ccc2c(c1)CCC(C(N)(CO)CO)C2
InChIInChI=1S/C19H31NO4/c1-2-3-8-23-9-10-24-18-7-5-15-11-17(6-4-16(15)12-18)19(20,13-21)14-22/h5,7,12,17,21-22H,2-4,6,8-11,13-14,20H2,1H3
InChIKeyPGKJFRZDIBRYQK-UHFFFAOYSA-N
MW337.46 g/mol
LogP1.67
Rot. Bonds10

About 2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol

2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol (PubChem CID 24877337) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol
PubChem CID24877337
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol
SMILESCCCCOCCOc1ccc2c(c1)CCC(C(N)(CO)CO)C2
InChIInChI=1S/C19H31NO4/c1-2-3-8-23-9-10-24-18-7-5-15-11-17(6-4-16(15)12-18)19(20,13-21)14-22/h5,7,12,17,21-22H,2-4,6,8-11,13-14,20H2,1H3
InChIKeyPGKJFRZDIBRYQK-UHFFFAOYSA-N
XLogP1.67
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2-[(2S)-6-heptoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-amine
CID 71030229
[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium
CID 70846424
2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]butan-1-ol;2-amino-2-(6-heptoxy-1,2-dihydronaphthalen-2-yl)butan-1-ol;2-amino-2-(6-heptoxy-1,4-dihydronaphthalen-2-yl)butan-1-ol;2-amino-2-(6-heptoxy-3,4-dihydronaphthalen-2-yl)butan-1-ol;2-amino-2-(6-heptoxy-1,2,3,4-tetrahydronaphthalen-2-yl)butan-1-ol;2-amino-2-(6-hexoxy-1,2,3,4-tetrahydronaphthalen-2-yl)butan-1-ol;2-amino-2-[6-(5-methoxypentoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]butan-1-ol;2-amino-2-(6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl)butan-1-ol;2-(6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl)butan-2-amine
CID 157450865
(2S)-N-ethyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 129390519
ethyl 2-amino-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate
CID 67422105
5-[2-(2,3-dihydro-1H-inden-5-yloxy)ethoxy]pentan-1-amine
CID 82353669
2-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-ethoxy-1,2,3,4-tetrahydronaphthalene
CID 22385331
[3-(2-butoxyethoxy)phenyl]methanol
CID 61483192
6-ethoxy-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849675
6-butoxy-2-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 22385280

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol (CID 24877337) is 2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol is CCCCOCCOc1ccc2c(c1)CCC(C(N)(CO)CO)C2.
What is the InChIKey of 2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol?
The InChIKey is PGKJFRZDIBRYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-2-3-8-23-9-10-24-18-7-5-15-11-17(6-4-16(15)12-18)19(20,13-21)14-22/h5,7,12,17,21-22H,2-4,6,8-11,13-14,20H2,1H3.
What are the key properties of 2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol?
2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol has a molecular weight of 337.46 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol is sourced from PubChem (CID 24877337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).