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

C22H37NO2 — CID 67046349

IUPAC2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol
SMILESCCCCCCCCc1ccc2c(c1)CCCC(NC(CO)CO)C2
InChIInChI=1S/C22H37NO2/c1-2-3-4-5-6-7-9-18-12-13-20-15-21(23-22(16-24)17-25)11-8-10-19(20)14-18/h12-14,21-25H,2-11,15-17H2,1H3
InChIKeyOHIAPNBTKFASAI-UHFFFAOYSA-N
MW347.54 g/mol
LogP3.78
Rot. Bonds11

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

2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol (PubChem CID 67046349) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is 2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol
PubChem CID67046349
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol
SMILESCCCCCCCCc1ccc2c(c1)CCCC(NC(CO)CO)C2
InChIInChI=1S/C22H37NO2/c1-2-3-4-5-6-7-9-18-12-13-20-15-21(23-22(16-24)17-25)11-8-10-19(20)14-18/h12-14,21-25H,2-11,15-17H2,1H3
InChIKeyOHIAPNBTKFASAI-UHFFFAOYSA-N
XLogP3.78
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol
CID 25018299
N-[1,3-dihydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-yl]acetamide
CID 98052612
(2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol
CID 71098235
[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium
CID 70846424
(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 79014495
(2S)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]butan-1-ol
CID 93026650
(2S)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-1-ol;hydrochloride
CID 91662998
2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20808644
N-[4-(2,3-dihydro-1H-inden-5-yl)butyl]cyclopentanamine
CID 98016854
6-bromo-N-octan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 63625695
diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate
CID 98052609
2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene
CID 22383632

Frequently Asked Questions

What is the IUPAC name of 2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol (CID 67046349) is 2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol is CCCCCCCCc1ccc2c(c1)CCCC(NC(CO)CO)C2.
What is the InChIKey of 2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol?
The InChIKey is OHIAPNBTKFASAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-9-18-12-13-20-15-21(23-22(16-24)17-25)11-8-10-19(20)14-18/h12-14,21-25H,2-11,15-17H2,1H3.
What are the key properties of 2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol?
2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol has a molecular weight of 347.54 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol is sourced from PubChem (CID 67046349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).