ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate

C14H30N2O4 — CID 173097881

IUPACethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate
SMILESCCOC(=O)C(N)CCCCN(CC(C)O)CC(C)O
InChIInChI=1S/C14H30N2O4/c1-4-20-14(19)13(15)7-5-6-8-16(9-11(2)17)10-12(3)18/h11-13,17-18H,4-10,15H2,1-3H3
InChIKeyAAAHODOEQMAPEI-UHFFFAOYSA-N
MW290.40 g/mol
LogP0.11
Rot. Bonds11

About ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate

ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate (PubChem CID 173097881) has the molecular formula C14H30N2O4 and a molecular weight of 290.40 g/mol. Its IUPAC name is ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate.

Molecular Properties

Compound Nameethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate
PubChem CID173097881
Molecular FormulaC14H30N2O4
Molecular Weight290.40 g/mol
Exact Mass290.22
IUPAC Nameethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate
SMILESCCOC(=O)C(N)CCCCN(CC(C)O)CC(C)O
InChIInChI=1S/C14H30N2O4/c1-4-20-14(19)13(15)7-5-6-8-16(9-11(2)17)10-12(3)18/h11-13,17-18H,4-10,15H2,1-3H3
InChIKeyAAAHODOEQMAPEI-UHFFFAOYSA-N
XLogP0.11
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-(dimethylamino)pentanoate
CID 114525469
tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate
CID 91801950
2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid
CID 90697534
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate
CID 59440031
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
4-[bis(2-hydroxypropyl)amino]butyl acetate
CID 172710153
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
ethyl 2-amino-4-[methyl(2-methylbutyl)amino]butanoate
CID 63029409
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate
CID 158850979

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate?
The IUPAC name of ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate (CID 173097881) is ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate.
What is the SMILES notation for ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate?
The canonical SMILES for ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate is CCOC(=O)C(N)CCCCN(CC(C)O)CC(C)O.
What is the InChIKey of ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate?
The InChIKey is AAAHODOEQMAPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O4/c1-4-20-14(19)13(15)7-5-6-8-16(9-11(2)17)10-12(3)18/h11-13,17-18H,4-10,15H2,1-3H3.
What are the key properties of ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate?
ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate has a molecular weight of 290.40 g/mol, XLogP of 0.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate is sourced from PubChem (CID 173097881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).