methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride

C19H32ClNO5 — CID 164592815

IUPACmethyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride
SMILESCOC(=O)COCCCOCCCCCOc1ccc([C@H](C)N)cc1.Cl
InChIInChI=1S/C19H31NO5.ClH/c1-16(20)17-7-9-18(10-8-17)25-14-5-3-4-11-23-12-6-13-24-15-19(21)22-2;/h7-10,16H,3-6,11-15,20H2,1-2H3;1H/t16-;/m0./s1
InChIKeyIFNCLYYLLUJGNA-NTISSMGPSA-N
MW389.92 g/mol
LogP3.27
Rot. Bonds14

About methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride

methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride (PubChem CID 164592815) has the molecular formula C19H32ClNO5 and a molecular weight of 389.92 g/mol. Its IUPAC name is methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride
PubChem CID164592815
Molecular FormulaC19H32ClNO5
Molecular Weight389.92 g/mol
Exact Mass389.20
IUPAC Namemethyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride
SMILESCOC(=O)COCCCOCCCCCOc1ccc([C@H](C)N)cc1.Cl
InChIInChI=1S/C19H31NO5.ClH/c1-16(20)17-7-9-18(10-8-17)25-14-5-3-4-11-23-12-6-13-24-15-19(21)22-2;/h7-10,16H,3-6,11-15,20H2,1-2H3;1H/t16-;/m0./s1
InChIKeyIFNCLYYLLUJGNA-NTISSMGPSA-N
XLogP3.27
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate
CID 164592816
methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate
CID 168969969
(1R)-1-[4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103402999
3-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
CID 164592799
3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
CID 164592967
tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 167192994
tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate
CID 170003687
methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
CID 164593088
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 61491408
1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one
CID 126671533
1-[4-(3-phenoxypropoxy)phenyl]ethanamine
CID 13012117
methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 164592691

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride?
The IUPAC name of methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride (CID 164592815) is methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride?
The canonical SMILES for methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride is COC(=O)COCCCOCCCCCOc1ccc([C@H](C)N)cc1.Cl.
What is the InChIKey of methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride?
The InChIKey is IFNCLYYLLUJGNA-NTISSMGPSA-N. The full InChI is InChI=1S/C19H31NO5.ClH/c1-16(20)17-7-9-18(10-8-17)25-14-5-3-4-11-23-12-6-13-24-15-19(21)22-2;/h7-10,16H,3-6,11-15,20H2,1-2H3;1H/t16-;/m0./s1.
What are the key properties of methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride?
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride has a molecular weight of 389.92 g/mol, XLogP of 3.27, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride is sourced from PubChem (CID 164592815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).