(1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol

C17H20N2O — CID 54213176

IUPAC(1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol
SMILESO[C@@H]1c2cccc3c2C(CCC3)C[C@H]1Cn1ccnc1
InChIInChI=1S/C17H20N2O/c20-17-14(10-19-8-7-18-11-19)9-13-5-1-3-12-4-2-6-15(17)16(12)13/h2,4,6-8,11,13-14,17,20H,1,3,5,9-10H2/t13?,14-,17-/m0/s1
InChIKeyPXISOBXHBYVAHY-HUUYTVAOSA-N
MW268.36 g/mol
LogP3.06
Rot. Bonds2

About (1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol

(1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol (PubChem CID 54213176) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol
PubChem CID54213176
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol
SMILESO[C@@H]1c2cccc3c2C(CCC3)C[C@H]1Cn1ccnc1
InChIInChI=1S/C17H20N2O/c20-17-14(10-19-8-7-18-11-19)9-13-5-1-3-12-4-2-6-15(17)16(12)13/h2,4,6-8,11,13-14,17,20H,1,3,5,9-10H2/t13?,14-,17-/m0/s1
InChIKeyPXISOBXHBYVAHY-HUUYTVAOSA-N
XLogP3.06
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol with MolForge

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Related Compounds

1-[(1-phenylmethoxy-2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)methyl]imidazole
CID 67901768
2-imidazol-1-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 17491802
1-[[(1R,2S)-2-(imidazol-1-ylmethyl)cyclohexyl]methyl]imidazole
CID 118636677
8-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 112709300
(2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol
CID 10803148
tricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine
CID 63823189
2-(2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl)ethanol
CID 67901360
2-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydroisoindol-4-ol
CID 83208473
4-(imidazol-1-ylmethyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 18713054
13-(3-imidazol-1-ylpropyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-11-one
CID 154759174
(NE)-N-[2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 6183753
2-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethanol
CID 19832183

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol?
The IUPAC name of (1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol (CID 54213176) is (1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol.
What is the SMILES notation for (1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol?
The canonical SMILES for (1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol is O[C@@H]1c2cccc3c2C(CCC3)C[C@H]1Cn1ccnc1.
What is the InChIKey of (1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol?
The InChIKey is PXISOBXHBYVAHY-HUUYTVAOSA-N. The full InChI is InChI=1S/C17H20N2O/c20-17-14(10-19-8-7-18-11-19)9-13-5-1-3-12-4-2-6-15(17)16(12)13/h2,4,6-8,11,13-14,17,20H,1,3,5,9-10H2/t13?,14-,17-/m0/s1.
What are the key properties of (1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol?
(1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol has a molecular weight of 268.36 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol is sourced from PubChem (CID 54213176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).