methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride

C21H36ClNO6 — CID 164593161

IUPACmethyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride
SMILESCOC(=O)CCOCCOCCOCCCCCCOc1cccc(CN)c1.Cl
InChIInChI=1S/C21H35NO6.ClH/c1-24-21(23)9-12-26-14-16-27-15-13-25-10-4-2-3-5-11-28-20-8-6-7-19(17-20)18-22;/h6-8,17H,2-5,9-16,18,22H2,1H3;1H
InChIKeyBLICLNOGRMLVJT-UHFFFAOYSA-N
MW433.97 g/mol
LogP3.12
Rot. Bonds18

About methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride

methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride (PubChem CID 164593161) has the molecular formula C21H36ClNO6 and a molecular weight of 433.97 g/mol. Its IUPAC name is methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride
PubChem CID164593161
Molecular FormulaC21H36ClNO6
Molecular Weight433.97 g/mol
Exact Mass433.22
IUPAC Namemethyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride
SMILESCOC(=O)CCOCCOCCOCCCCCCOc1cccc(CN)c1.Cl
InChIInChI=1S/C21H35NO6.ClH/c1-24-21(23)9-12-26-14-16-27-15-13-25-10-4-2-3-5-11-28-20-8-6-7-19(17-20)18-22;/h6-8,17H,2-5,9-16,18,22H2,1H3;1H
InChIKeyBLICLNOGRMLVJT-UHFFFAOYSA-N
XLogP3.12
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 168970083
5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid
CID 164592889
[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]phenyl]methanamine
CID 103401471
3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride
CID 164593214
2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride
CID 168970123
[3-(3-hexoxypropoxy)phenyl]methanamine
CID 43254403
methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591
methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
CID 164593088
[3-[3-(2-propoxyethoxy)propoxy]phenyl]methanamine
CID 55231654
4-[3-(aminomethyl)phenoxy]-N-methylbutanamide
CID 63892226
[3-[5-[3-(aminomethyl)phenyl]peroxypentoxy]phenyl]methanamine
CID 22002116
5-[3-(aminomethyl)phenoxy]pentan-1-ol
CID 62228589

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride?
The IUPAC name of methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride (CID 164593161) is methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride is COC(=O)CCOCCOCCOCCCCCCOc1cccc(CN)c1.Cl.
What is the InChIKey of methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride?
The InChIKey is BLICLNOGRMLVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO6.ClH/c1-24-21(23)9-12-26-14-16-27-15-13-25-10-4-2-3-5-11-28-20-8-6-7-19(17-20)18-22;/h6-8,17H,2-5,9-16,18,22H2,1H3;1H.
What are the key properties of methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride?
methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride has a molecular weight of 433.97 g/mol, XLogP of 3.12, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride is sourced from PubChem (CID 164593161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).