1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol

C28H37Br2NO — CID 90668926

IUPAC1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol
SMILESCCCCCCN(CCCCCC)CC(O)c1cc2ccc(Br)cc2c2cc(Br)ccc12
InChIInChI=1S/C28H37Br2NO/c1-3-5-7-9-15-31(16-10-8-6-4-2)20-28(32)27-17-21-11-12-22(29)18-25(21)26-19-23(30)13-14-24(26)27/h11-14,17-19,28,32H,3-10,15-16,20H2,1-2H3
InChIKeyWZFASNWQAVLOFT-UHFFFAOYSA-N
MW563.42 g/mol
LogP9.01
Rot. Bonds13

About 1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol

1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol (PubChem CID 90668926) has the molecular formula C28H37Br2NO and a molecular weight of 563.42 g/mol. Its IUPAC name is 1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol.

Molecular Properties

Compound Name1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol
PubChem CID90668926
Molecular FormulaC28H37Br2NO
Molecular Weight563.42 g/mol
Exact Mass561.12
IUPAC Name1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol
SMILESCCCCCCN(CCCCCC)CC(O)c1cc2ccc(Br)cc2c2cc(Br)ccc12
InChIInChI=1S/C28H37Br2NO/c1-3-5-7-9-15-31(16-10-8-6-4-2)20-28(32)27-17-21-11-12-22(29)18-25(21)26-19-23(30)13-14-24(26)27/h11-14,17-19,28,32H,3-10,15-16,20H2,1-2H3
InChIKeyWZFASNWQAVLOFT-UHFFFAOYSA-N
XLogP9.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.42
LogP ≤ 59.01
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

2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol
CID 90668919
[(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate
CID 98524912
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol
CID 90668904
1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol
CID 90669562
1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol
CID 90668912
1-(7-bromonaphthalen-1-yl)hexan-1-ol
CID 102243585
1-(4,7-dichloroquinolin-3-yl)-2-(dihexylamino)ethanol
CID 90669659
(1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol
CID 98128320
(1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol
CID 98529562
1-(3-bromophenyl)-2-(dipropylamino)ethanol
CID 82216690
2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol
CID 90669397
2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 614599

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol?
The IUPAC name of 1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol (CID 90668926) is 1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol.
What is the SMILES notation for 1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol?
The canonical SMILES for 1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol is CCCCCCN(CCCCCC)CC(O)c1cc2ccc(Br)cc2c2cc(Br)ccc12.
What is the InChIKey of 1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol?
The InChIKey is WZFASNWQAVLOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Br2NO/c1-3-5-7-9-15-31(16-10-8-6-4-2)20-28(32)27-17-21-11-12-22(29)18-25(21)26-19-23(30)13-14-24(26)27/h11-14,17-19,28,32H,3-10,15-16,20H2,1-2H3.
What are the key properties of 1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol?
1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol has a molecular weight of 563.42 g/mol, XLogP of 9.01, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol is sourced from PubChem (CID 90668926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).