2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol

C21H35NO3 — CID 25018295

IUPAC2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol
SMILESCCCCCCCOc1ccc2c(c1)CCCC(C(N)(CO)CO)C2
InChIInChI=1S/C21H35NO3/c1-2-3-4-5-6-12-25-20-11-10-18-13-19(21(22,15-23)16-24)9-7-8-17(18)14-20/h10-11,14,19,23-24H,2-9,12-13,15-16,22H2,1H3
InChIKeyJYOLYNGZGLHRAY-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.21
Rot. Bonds10

About 2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol

2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol (PubChem CID 25018295) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol
PubChem CID25018295
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol
SMILESCCCCCCCOc1ccc2c(c1)CCCC(C(N)(CO)CO)C2
InChIInChI=1S/C21H35NO3/c1-2-3-4-5-6-12-25-20-11-10-18-13-19(21(22,15-23)16-24)9-7-8-17(18)14-20/h10-11,14,19,23-24H,2-9,12-13,15-16,22H2,1H3
InChIKeyJYOLYNGZGLHRAY-UHFFFAOYSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol
CID 24877337
(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-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol
CID 25018299
[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium
CID 70846424
2-amino-3-(6-heptoxy-1,4-dihydronaphthalen-1-yl)-2-methylpropan-1-ol
CID 70863293
6-hexoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 55194028
N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007334
5-octoxy-2,3-dihydro-1H-inden-1-ol
CID 107684624
(2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride
CID 70181681
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
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]hexan-1-amine
CID 63516360

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol?
The IUPAC name of 2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol (CID 25018295) is 2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol.
What is the SMILES notation for 2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol?
The canonical SMILES for 2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol is CCCCCCCOc1ccc2c(c1)CCCC(C(N)(CO)CO)C2.
What is the InChIKey of 2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol?
The InChIKey is JYOLYNGZGLHRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3/c1-2-3-4-5-6-12-25-20-11-10-18-13-19(21(22,15-23)16-24)9-7-8-17(18)14-20/h10-11,14,19,23-24H,2-9,12-13,15-16,22H2,1H3.
What are the key properties of 2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol?
2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol has a molecular weight of 349.52 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol is sourced from PubChem (CID 25018295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).