2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol

C25H25NO2 — CID 13375385

IUPAC2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol
SMILESOC1CCCC(O)C1NCc1cc2c3ccccc3ccc2c2ccccc12
InChIInChI=1S/C25H25NO2/c27-23-10-5-11-24(28)25(23)26-15-17-14-22-18-7-2-1-6-16(18)12-13-21(22)20-9-4-3-8-19(17)20/h1-4,6-9,12-14,23-28H,5,10-11,15H2
InChIKeyVRMWMYLRWKMYFR-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.51
Rot. Bonds3

About 2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol

2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol (PubChem CID 13375385) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol.

Molecular Properties

Compound Name2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol
PubChem CID13375385
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol
SMILESOC1CCCC(O)C1NCc1cc2c3ccccc3ccc2c2ccccc12
InChIInChI=1S/C25H25NO2/c27-23-10-5-11-24(28)25(23)26-15-17-14-22-18-7-2-1-6-16(18)12-13-21(22)20-9-4-3-8-19(17)20/h1-4,6-9,12-14,23-28H,5,10-11,15H2
InChIKeyVRMWMYLRWKMYFR-UHFFFAOYSA-N
XLogP4.51
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Crisnatol
CID 57062
1,3-Propanediol, 2-methyl-2-((1-phenanthrenylmethyl)amino)-, hydrochloride
CID 149660
1,3-Propanediol, 2-methyl-2-((4-pyrenylmethyl)amino)-, hydrochloride
CID 150407
1,3-Propanediol, 2-methyl-2-((4-phenanthrenylmethyl)amino)-, hydrochloride
CID 150413
1,3-Propanediol, 2-methyl-2-((3-phenanthrenylmethyl)amino)-, hydrochloride
CID 150415
1,3-Propanediol, 2-methyl-2-((9-phenanthrenylmethyl)amino)-, hydrochloride
CID 150417
1,3-Propanediol, 2-methyl-2-((2-phenanthrenylmethyl)amino)-, hydrochloride
CID 150419
1,3-Propanediol, 2-((1-anthracenylmethyl)amino)-2-methyl-, hydrochloride
CID 150421
1,3-Propanediol, 2-methyl-2-((2-triphenylenylmethyl)amino)-, hydrochloride, hydrate (2:2:1)
CID 175681
1,3-Propanediol, 2-methyl-2-((1-triphenylenylmethyl)amino)-, hydrochloride
CID 197294
1,3-Propanediol, 2-methyl-2-((1-pyrenylmethyl)amino)-, hydrochloride
CID 3024570
1,3-Propanediol, 2-methyl-2-(((4-phenyl-1-naphthalenyl)methyl)amino)-, hydrochloride
CID 149658

Frequently Asked Questions

What is the IUPAC name of 2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol?
The IUPAC name of 2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol (CID 13375385) is 2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol.
What is the SMILES notation for 2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol?
The canonical SMILES for 2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol is OC1CCCC(O)C1NCc1cc2c3ccccc3ccc2c2ccccc12.
What is the InChIKey of 2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol?
The InChIKey is VRMWMYLRWKMYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c27-23-10-5-11-24(28)25(23)26-15-17-14-22-18-7-2-1-6-16(18)12-13-21(22)20-9-4-3-8-19(17)20/h1-4,6-9,12-14,23-28H,5,10-11,15H2.
What are the key properties of 2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol?
2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol has a molecular weight of 371.48 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chrysen-6-ylmethylamino)cyclohexane-1,3-diol is sourced from PubChem (CID 13375385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).