(6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol

C18H29NO — CID 129408570

IUPAC(6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol
SMILESCCCCCCN1CCc2ccc(O)cc2[C@@H](C)CC1
InChIInChI=1S/C18H29NO/c1-3-4-5-6-11-19-12-9-15(2)18-14-17(20)8-7-16(18)10-13-19/h7-8,14-15,20H,3-6,9-13H2,1-2H3/t15-/m0/s1
InChIKeySQITVOJRGFLOOG-HNNXBMFYSA-N
MW275.44 g/mol
LogP4.32
Rot. Bonds5

About (6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol

(6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol (PubChem CID 129408570) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is (6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol.

Molecular Properties

Compound Name(6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol
PubChem CID129408570
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name(6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol
SMILESCCCCCCN1CCc2ccc(O)cc2[C@@H](C)CC1
InChIInChI=1S/C18H29NO/c1-3-4-5-6-11-19-12-9-15(2)18-14-17(20)8-7-16(18)10-13-19/h7-8,14-15,20H,3-6,9-13H2,1-2H3/t15-/m0/s1
InChIKeySQITVOJRGFLOOG-HNNXBMFYSA-N
XLogP4.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6R)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol
CID 129408569
1-hexyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106778410
1-pentyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine
CID 21135993
4-(1-butylpiperidin-4-yl)phenol
CID 10663044
1-methyl-1,2,3,4-tetrahydronaphthalene-2,7-diol
CID 115010784
4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
CID 10060538
heptane;2-methyl-2,3-dihydro-1H-inden-5-ol
CID 144683949
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
1-octylpiperidin-4-ol
CID 62022103
1-[(1-propylpiperidin-4-yl)amino]-2,3-dihydro-1H-inden-5-ol
CID 107681901
3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol
CID 3056354
2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol
CID 141100794

Frequently Asked Questions

What is the IUPAC name of (6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol?
The IUPAC name of (6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol (CID 129408570) is (6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol.
What is the SMILES notation for (6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol?
The canonical SMILES for (6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol is CCCCCCN1CCc2ccc(O)cc2[C@@H](C)CC1.
What is the InChIKey of (6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol?
The InChIKey is SQITVOJRGFLOOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29NO/c1-3-4-5-6-11-19-12-9-15(2)18-14-17(20)8-7-16(18)10-13-19/h7-8,14-15,20H,3-6,9-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol?
(6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol has a molecular weight of 275.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol is sourced from PubChem (CID 129408570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).