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

C19H31NO5 — CID 164592816

IUPACmethyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate
SMILESCOC(=O)COCCCOCCCCCOc1ccc([C@H](C)N)cc1
InChIInChI=1S/C19H31NO5/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/t16-/m0/s1
InChIKeyQCCBAJYWYHBOKF-INIZCTEOSA-N
MW353.46 g/mol
LogP2.85
Rot. Bonds14

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

methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate (PubChem CID 164592816) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate
PubChem CID164592816
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Namemethyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate
SMILESCOC(=O)COCCCOCCCCCOc1ccc([C@H](C)N)cc1
InChIInChI=1S/C19H31NO5/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/t16-/m0/s1
InChIKeyQCCBAJYWYHBOKF-INIZCTEOSA-N
XLogP2.85
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.85
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;hydrochloride
CID 164592815
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?
The IUPAC name of methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate (CID 164592816) is methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate.
What is the SMILES notation for methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate?
The canonical SMILES for methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate is COC(=O)COCCCOCCCCCOc1ccc([C@H](C)N)cc1.
What is the InChIKey of methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate?
The InChIKey is QCCBAJYWYHBOKF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H31NO5/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/t16-/m0/s1.
What are the key properties of methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate?
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate has a molecular weight of 353.46 g/mol, XLogP of 2.85, 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 is sourced from PubChem (CID 164592816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).