3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol

C30H39ClN2O3 — CID 23043939

IUPAC3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
SMILESOc1ccc(CCNCCCCCCNCCc2ccc(O)c(O)c2CCc2cccc(Cl)c2)cc1
InChIInChI=1S/C30H39ClN2O3/c31-26-7-5-6-24(22-26)10-14-28-25(11-15-29(35)30(28)36)17-21-33-19-4-2-1-3-18-32-20-16-23-8-12-27(34)13-9-23/h5-9,11-13,15,22,32-36H,1-4,10,14,16-21H2
InChIKeyFBFAOQHEJPIWCR-UHFFFAOYSA-N
MW511.11 g/mol
LogP5.77
Rot. Bonds16

About 3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol

3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol (PubChem CID 23043939) has the molecular formula C30H39ClN2O3 and a molecular weight of 511.11 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
PubChem CID23043939
Molecular FormulaC30H39ClN2O3
Molecular Weight511.11 g/mol
Exact Mass510.26
IUPAC Name3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
SMILESOc1ccc(CCNCCCCCCNCCc2ccc(O)c(O)c2CCc2cccc(Cl)c2)cc1
InChIInChI=1S/C30H39ClN2O3/c31-26-7-5-6-24(22-26)10-14-28-25(11-15-29(35)30(28)36)17-21-33-19-4-2-1-3-18-32-20-16-23-8-12-27(34)13-9-23/h5-9,11-13,15,22,32-36H,1-4,10,14,16-21H2
InChIKeyFBFAOQHEJPIWCR-UHFFFAOYSA-N
XLogP5.77
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.11
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol
CID 23043911
3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
CID 14346614
3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide
CID 44522479
3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol
CID 19838282
3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide
CID 19830361
4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol
CID 19838082
4-[2-[(2,4-dichlorophenyl)methylamino]ethyl]phenol
CID 61237272
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
4-[2-(pentylamino)ethyl]phenol
CID 61236551
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine
CID 23044051

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol (CID 23043939) is 3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol is Oc1ccc(CCNCCCCCCNCCc2ccc(O)c(O)c2CCc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol?
The InChIKey is FBFAOQHEJPIWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN2O3/c31-26-7-5-6-24(22-26)10-14-28-25(11-15-29(35)30(28)36)17-21-33-19-4-2-1-3-18-32-20-16-23-8-12-27(34)13-9-23/h5-9,11-13,15,22,32-36H,1-4,10,14,16-21H2.
What are the key properties of 3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol?
3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol has a molecular weight of 511.11 g/mol, XLogP of 5.77, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 23043939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).