3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide

C22H32BrClN2O — CID 44522479

IUPAC3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide
SMILESBr.Oc1cccc(CCNCCCCCCNCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H31ClN2O.BrH/c23-21-10-8-19(9-11-21)12-16-24-14-3-1-2-4-15-25-17-13-20-6-5-7-22(26)18-20;/h5-11,18,24-26H,1-4,12-17H2;1H
InChIKeyFYQVDGQDELEBSZ-UHFFFAOYSA-N
MW455.87 g/mol
LogP5.15
Rot. Bonds13

About 3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide

3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide (PubChem CID 44522479) has the molecular formula C22H32BrClN2O and a molecular weight of 455.87 g/mol. Its IUPAC name is 3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide.

Molecular Properties

Compound Name3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide
PubChem CID44522479
Molecular FormulaC22H32BrClN2O
Molecular Weight455.87 g/mol
Exact Mass454.14
IUPAC Name3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide
SMILESBr.Oc1cccc(CCNCCCCCCNCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H31ClN2O.BrH/c23-21-10-8-19(9-11-21)12-16-24-14-3-1-2-4-15-25-17-13-20-6-5-7-22(26)18-20;/h5-11,18,24-26H,1-4,12-17H2;1H
InChIKeyFYQVDGQDELEBSZ-UHFFFAOYSA-N
XLogP5.15
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.87
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide
CID 3029595
N,N'-bis[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;dihydrobromide
CID 3028564
3-[[(4-chlorophenyl)methylamino]methyl]phenol
CID 28738427
N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine
CID 83961338
3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
CID 23043939
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511
4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol
CID 23043911
3-[12-(3-hydroxyphenyl)dodecyl]phenol
CID 169297924
N-[2-(3-chlorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethylamino]acetamide
CID 109002830
N-[3-(4-chlorophenyl)propyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine
CID 44522466
3-[2-(prop-2-ynylamino)ethyl]phenol
CID 10921791

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide?
The IUPAC name of 3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide (CID 44522479) is 3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide.
What is the SMILES notation for 3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide?
The canonical SMILES for 3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide is Br.Oc1cccc(CCNCCCCCCNCCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide?
The InChIKey is FYQVDGQDELEBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O.BrH/c23-21-10-8-19(9-11-21)12-16-24-14-3-1-2-4-15-25-17-13-20-6-5-7-22(26)18-20;/h5-11,18,24-26H,1-4,12-17H2;1H.
What are the key properties of 3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide?
3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide has a molecular weight of 455.87 g/mol, XLogP of 5.15, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide is sourced from PubChem (CID 44522479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).