1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol

C25H30BrNO — CID 90668949

IUPAC1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol
SMILESCCCCN1CCCCC1CC(O)c1cc2ccccc2c2cc(Br)ccc12
InChIInChI=1S/C25H30BrNO/c1-2-3-13-27-14-7-6-9-20(27)17-25(28)24-15-18-8-4-5-10-21(18)23-16-19(26)11-12-22(23)24/h4-5,8,10-12,15-16,20,25,28H,2-3,6-7,9,13-14,17H2,1H3
InChIKeySETPTGYXCIPWTI-UHFFFAOYSA-N
MW440.43 g/mol
LogP6.83
Rot. Bonds6

About 1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol

1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol (PubChem CID 90668949) has the molecular formula C25H30BrNO and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol.

Molecular Properties

Compound Name1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol
PubChem CID90668949
Molecular FormulaC25H30BrNO
Molecular Weight440.43 g/mol
Exact Mass439.15
IUPAC Name1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol
SMILESCCCCN1CCCCC1CC(O)c1cc2ccccc2c2cc(Br)ccc12
InChIInChI=1S/C25H30BrNO/c1-2-3-13-27-14-7-6-9-20(27)17-25(28)24-15-18-8-4-5-10-21(18)23-16-19(26)11-12-22(23)24/h4-5,8,10-12,15-16,20,25,28H,2-3,6-7,9,13-14,17H2,1H3
InChIKeySETPTGYXCIPWTI-UHFFFAOYSA-N
XLogP6.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-butylpiperidin-2-yl)-N-methyl-1-phenylethanamine
CID 57046178
1-(1-heptylazepan-2-yl)propan-2-ol
CID 114338882
1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol
CID 114338762
1-butyl-2-phenylpiperidine
CID 10036306
1-[1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758703
1-(7-bromonaphthalen-1-yl)hexan-1-ol
CID 102243585
[(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate
CID 98524912
2-(bromomethyl)-1-heptylpiperidine
CID 80673779
2-[2-(1-butylpiperidin-2-yl)ethyl]aniline
CID 20560089
2-[1-(3-methoxypropyl)pyrrolidin-2-yl]-1-phenylethanol
CID 111490186
4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride
CID 18983061
3-(2-ethylazepan-1-yl)-1-phenylpropan-1-ol
CID 104692074

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol?
The IUPAC name of 1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol (CID 90668949) is 1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol.
What is the SMILES notation for 1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol?
The canonical SMILES for 1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol is CCCCN1CCCCC1CC(O)c1cc2ccccc2c2cc(Br)ccc12.
What is the InChIKey of 1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol?
The InChIKey is SETPTGYXCIPWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrNO/c1-2-3-13-27-14-7-6-9-20(27)17-25(28)24-15-18-8-4-5-10-21(18)23-16-19(26)11-12-22(23)24/h4-5,8,10-12,15-16,20,25,28H,2-3,6-7,9,13-14,17H2,1H3.
What are the key properties of 1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol?
1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol has a molecular weight of 440.43 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol is sourced from PubChem (CID 90668949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).