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

C22H37NO — CID 71098235

IUPAC(2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol
SMILESCCCCCCCCc1ccc2c(c1)CC[C@@H]([C@](C)(N)CO)CC2
InChIInChI=1S/C22H37NO/c1-3-4-5-6-7-8-9-18-10-11-19-12-14-21(22(2,23)17-24)15-13-20(19)16-18/h10-11,16,21,24H,3-9,12-15,17,23H2,1-2H3/t21-,22+/m0/s1
InChIKeyXLDILLOJWSKCFD-FCHUYYIVSA-N
MW331.54 g/mol
LogP4.79
Rot. Bonds9

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

(2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol (PubChem CID 71098235) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is (2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol
PubChem CID71098235
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name(2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol
SMILESCCCCCCCCc1ccc2c(c1)CC[C@@H]([C@](C)(N)CO)CC2
InChIInChI=1S/C22H37NO/c1-3-4-5-6-7-8-9-18-10-11-19-12-14-21(22(2,23)17-24)15-13-20(19)16-18/h10-11,16,21,24H,3-9,12-15,17,23H2,1-2H3/t21-,22+/m0/s1
InChIKeyXLDILLOJWSKCFD-FCHUYYIVSA-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 (2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol 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
[(2S)-2-amino-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate
CID 25192006
[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium
CID 70846424
(2R)-2-amino-2-(3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-1-ol
CID 143681540
(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
diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate
CID 98052609
2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol
CID 46194745
2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol
CID 67046349
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 170778877

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol?
The IUPAC name of (2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol (CID 71098235) is (2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol is CCCCCCCCc1ccc2c(c1)CC[C@@H]([C@](C)(N)CO)CC2.
What is the InChIKey of (2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol?
The InChIKey is XLDILLOJWSKCFD-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H37NO/c1-3-4-5-6-7-8-9-18-10-11-19-12-14-21(22(2,23)17-24)15-13-20(19)16-18/h10-11,16,21,24H,3-9,12-15,17,23H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol?
(2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-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 (2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol is sourced from PubChem (CID 71098235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).