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

C22H37NO — CID 25018299

IUPAC2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol
SMILESCCCCCCCCc1ccc2c(c1)CCCC(C(C)(N)CO)C2
InChIInChI=1S/C22H37NO/c1-3-4-5-6-7-8-10-18-13-14-20-16-21(22(2,23)17-24)12-9-11-19(20)15-18/h13-15,21,24H,3-12,16-17,23H2,1-2H3
InChIKeyXWSBGJGFRSDUJI-UHFFFAOYSA-N
MW331.54 g/mol
LogP4.79
Rot. Bonds9

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

2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol (PubChem CID 25018299) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol.

Molecular Properties

Compound Name2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol
PubChem CID25018299
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol
SMILESCCCCCCCCc1ccc2c(c1)CCCC(C(C)(N)CO)C2
InChIInChI=1S/C22H37NO/c1-3-4-5-6-7-8-10-18-13-14-20-16-21(22(2,23)17-24)12-9-11-19(20)15-18/h13-15,21,24H,3-12,16-17,23H2,1-2H3
InChIKeyXWSBGJGFRSDUJI-UHFFFAOYSA-N
XLogP4.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol
CID 71098235
[(2S)-2-amino-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate
CID 25192006
(2S)-2-amino-2-[(2R)-6-heptoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-ol
CID 71030338
N-[1,3-dihydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-yl]acetamide
CID 98052612
[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium
CID 70846424
2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol
CID 67046349
diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate
CID 98052609
(2R)-2-amino-2-(3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-1-ol
CID 143681540
(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 79014495
2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol
CID 46194745
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
2-[(2S)-6-heptoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-amine
CID 71030229

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol?
The IUPAC name of 2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol (CID 25018299) is 2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol.
What is the SMILES notation for 2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol?
The canonical SMILES for 2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol is CCCCCCCCc1ccc2c(c1)CCCC(C(C)(N)CO)C2.
What is the InChIKey of 2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol?
The InChIKey is XWSBGJGFRSDUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO/c1-3-4-5-6-7-8-10-18-13-14-20-16-21(22(2,23)17-24)12-9-11-19(20)15-18/h13-15,21,24H,3-12,16-17,23H2,1-2H3.
What are the key properties of 2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol?
2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol has a molecular weight of 331.54 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol is sourced from PubChem (CID 25018299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).