4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol

C29H43N3O5 — CID 22878026

IUPAC4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol
SMILESCCCN(CCCCCCNCCc1ccc(O)c([N+](=O)[O-])c1)[C@H]1CCc2c(ccc(OC)c2OC)C1
InChIInChI=1S/C29H43N3O5/c1-4-18-31(24-11-12-25-23(21-24)10-14-28(36-2)29(25)37-3)19-8-6-5-7-16-30-17-15-22-9-13-27(33)26(20-22)32(34)35/h9-10,13-14,20,24,30,33H,4-8,11-12,15-19,21H2,1-3H3/t24-/m0/s1
InChIKeyMRZJJHXEZYBILH-DEOSSOPVSA-N
MW513.68 g/mol
LogP5.28
Rot. Bonds16

About 4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol

4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol (PubChem CID 22878026) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is 4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol
PubChem CID22878026
Molecular FormulaC29H43N3O5
Molecular Weight513.68 g/mol
Exact Mass513.32
IUPAC Name4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol
SMILESCCCN(CCCCCCNCCc1ccc(O)c([N+](=O)[O-])c1)[C@H]1CCc2c(ccc(OC)c2OC)C1
InChIInChI=1S/C29H43N3O5/c1-4-18-31(24-11-12-25-23(21-24)10-14-28(36-2)29(25)37-3)19-8-6-5-7-16-30-17-15-22-9-13-27(33)26(20-22)32(34)35/h9-10,13-14,20,24,30,33H,4-8,11-12,15-19,21H2,1-3H3/t24-/m0/s1
InChIKeyMRZJJHXEZYBILH-DEOSSOPVSA-N
XLogP5.28
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol
CID 22878010
N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine
CID 22878023
N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine
CID 22878060
N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride
CID 70065567
N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride
CID 18925361
5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one
CID 22885427
(6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877944
4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol
CID 23211625
6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22906017
5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 22877927
6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexanoic acid
CID 23224897
(6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877949

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol?
The IUPAC name of 4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol (CID 22878026) is 4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol.
What is the SMILES notation for 4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol?
The canonical SMILES for 4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol is CCCN(CCCCCCNCCc1ccc(O)c([N+](=O)[O-])c1)[C@H]1CCc2c(ccc(OC)c2OC)C1.
What is the InChIKey of 4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol?
The InChIKey is MRZJJHXEZYBILH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H43N3O5/c1-4-18-31(24-11-12-25-23(21-24)10-14-28(36-2)29(25)37-3)19-8-6-5-7-16-30-17-15-22-9-13-27(33)26(20-22)32(34)35/h9-10,13-14,20,24,30,33H,4-8,11-12,15-19,21H2,1-3H3/t24-/m0/s1.
What are the key properties of 4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol?
4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol has a molecular weight of 513.68 g/mol, XLogP of 5.28, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol is sourced from PubChem (CID 22878026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).