4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol

C27H42N2O4 — CID 90882834

IUPAC4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol
SMILESCc1cccc(C)c1OCCCC(O)CC(N)CC(O)CNCCOc1c(C)cccc1C
InChIInChI=1S/C27H42N2O4/c1-19-8-5-9-20(2)26(19)32-14-7-12-24(30)16-23(28)17-25(31)18-29-13-15-33-27-21(3)10-6-11-22(27)4/h5-6,8-11,23-25,29-31H,7,12-18,28H2,1-4H3
InChIKeyBQSBJZKFKPRHPI-UHFFFAOYSA-N
MW458.64 g/mol
LogP3.58
Rot. Bonds15

About 4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol

4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol (PubChem CID 90882834) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is 4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol.

Molecular Properties

Compound Name4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol
PubChem CID90882834
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol
SMILESCc1cccc(C)c1OCCCC(O)CC(N)CC(O)CNCCOc1c(C)cccc1C
InChIInChI=1S/C27H42N2O4/c1-19-8-5-9-20(2)26(19)32-14-7-12-24(30)16-23(28)17-25(31)18-29-13-15-33-27-21(3)10-6-11-22(27)4/h5-6,8-11,23-25,29-31H,7,12-18,28H2,1-4H3
InChIKeyBQSBJZKFKPRHPI-UHFFFAOYSA-N
XLogP3.58
TPSA96.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-dimethylphenoxy)hexan-3-ol
CID 106802636
1-(2,6-dimethylphenoxy)-3-(3-hydroxypropylamino)propan-2-ol
CID 60633561
1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol
CID 60969294
1-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323
2-(2,6-dimethylphenoxy)ethylhydrazine
CID 82125287
1-(2,6-dimethylphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63967301
(2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol
CID 87875989
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
1-(2,6-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211488
N-[2-(2,6-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 60686608
1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea
CID 108881582
1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106547035

Frequently Asked Questions

What is the IUPAC name of 4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol?
The IUPAC name of 4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol (CID 90882834) is 4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol.
What is the SMILES notation for 4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol?
The canonical SMILES for 4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol is Cc1cccc(C)c1OCCCC(O)CC(N)CC(O)CNCCOc1c(C)cccc1C.
What is the InChIKey of 4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol?
The InChIKey is BQSBJZKFKPRHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-19-8-5-9-20(2)26(19)32-14-7-12-24(30)16-23(28)17-25(31)18-29-13-15-33-27-21(3)10-6-11-22(27)4/h5-6,8-11,23-25,29-31H,7,12-18,28H2,1-4H3.
What are the key properties of 4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol?
4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol has a molecular weight of 458.64 g/mol, XLogP of 3.58, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9-(2,6-dimethylphenoxy)-1-[2-(2,6-dimethylphenoxy)ethylamino]nonane-2,6-diol is sourced from PubChem (CID 90882834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).