1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol

C28H38BrNO — CID 90669562

IUPAC1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol
SMILESCCCCCCN(CCCCCC)CC(O)c1cccc2ccc3cccc(Br)c3c12
InChIInChI=1S/C28H38BrNO/c1-3-5-7-9-19-30(20-10-8-6-4-2)21-26(31)24-15-11-13-22-17-18-23-14-12-16-25(29)28(23)27(22)24/h11-18,26,31H,3-10,19-21H2,1-2H3
InChIKeyUMMJCRKPTGDCSR-UHFFFAOYSA-N
MW484.52 g/mol
LogP8.25
Rot. Bonds13

About 1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol

1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol (PubChem CID 90669562) has the molecular formula C28H38BrNO and a molecular weight of 484.52 g/mol. Its IUPAC name is 1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol.

Molecular Properties

Compound Name1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol
PubChem CID90669562
Molecular FormulaC28H38BrNO
Molecular Weight484.52 g/mol
Exact Mass483.21
IUPAC Name1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol
SMILESCCCCCCN(CCCCCC)CC(O)c1cccc2ccc3cccc(Br)c3c12
InChIInChI=1S/C28H38BrNO/c1-3-5-7-9-19-30(20-10-8-6-4-2)21-26(31)24-15-11-13-22-17-18-23-14-12-16-25(29)28(23)27(22)24/h11-18,26,31H,3-10,19-21H2,1-2H3
InChIKeyUMMJCRKPTGDCSR-UHFFFAOYSA-N
XLogP8.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol
CID 90668926
(1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol
CID 98529562
1-(2-aminophenyl)-2-[butyl(ethyl)amino]ethanol
CID 62264739
1-(7-bromonaphthalen-1-yl)hexan-1-ol
CID 102243585
2-(dioctylamino)ethane-1,1-diol
CID 87744502
1-(3-bromophenyl)-2-(dipropylamino)ethanol
CID 82216690
N'-methyl-1-naphthalen-1-yl-N'-pentylethane-1,2-diamine
CID 43294791
2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol
CID 90668919
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
2-[(1R)-1-aminohexyl]-6-bromophenol;hydrochloride
CID 171202780
2-(dibutylamino)-1-(2,5-dimethylphenyl)ethanol
CID 63472284
N-hexyl-N-(2-methylpropyl)hexan-1-amine
CID 54055603

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol?
The IUPAC name of 1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol (CID 90669562) is 1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol.
What is the SMILES notation for 1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol?
The canonical SMILES for 1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol is CCCCCCN(CCCCCC)CC(O)c1cccc2ccc3cccc(Br)c3c12.
What is the InChIKey of 1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol?
The InChIKey is UMMJCRKPTGDCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrNO/c1-3-5-7-9-19-30(20-10-8-6-4-2)21-26(31)24-15-11-13-22-17-18-23-14-12-16-25(29)28(23)27(22)24/h11-18,26,31H,3-10,19-21H2,1-2H3.
What are the key properties of 1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol?
1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol has a molecular weight of 484.52 g/mol, XLogP of 8.25, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol is sourced from PubChem (CID 90669562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).