2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol

C12H27NO4 — CID 107865217

IUPAC2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol
SMILESCCCCOCC(O)CNC(CC)(CO)CO
InChIInChI=1S/C12H27NO4/c1-3-5-6-17-8-11(16)7-13-12(4-2,9-14)10-15/h11,13-16H,3-10H2,1-2H3
InChIKeyBSMCSDNDXMQRQU-UHFFFAOYSA-N
MW249.35 g/mol
LogP-0.11
Rot. Bonds11

About 2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol

2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol (PubChem CID 107865217) has the molecular formula C12H27NO4 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol
PubChem CID107865217
Molecular FormulaC12H27NO4
Molecular Weight249.35 g/mol
Exact Mass249.19
IUPAC Name2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol
SMILESCCCCOCC(O)CNC(CC)(CO)CO
InChIInChI=1S/C12H27NO4/c1-3-5-6-17-8-11(16)7-13-12(4-2,9-14)10-15/h11,13-16H,3-10H2,1-2H3
InChIKeyBSMCSDNDXMQRQU-UHFFFAOYSA-N
XLogP-0.11
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol
CID 59593571
1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane
CID 162174946
1-(tert-butylamino)-3-hexadecoxypropan-2-ol
CID 3067046
1-butoxy-3-(2-methylpentan-3-ylamino)propan-2-ol
CID 107262665
3-[(3-hexoxy-2-hydroxypropyl)amino]-2,3-dimethylbutan-2-ol
CID 103993473
2-[(3-butoxy-2-hydroxypropyl)amino]-2,3-dimethylbutanamide
CID 112738116
2-ethyl-2-[[(3-hexoxy-2-hydroxypropyl)amino]methyl]butan-1-ol
CID 106255999
4-[(3-butoxy-2-hydroxypropyl)amino]butan-1-ol
CID 107263164
1-butoxy-3-[[1-(hydroxymethyl)cyclobutyl]amino]propan-2-ol
CID 107263123
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
(2R)-1-butoxybutan-2-ol
CID 27255938
2-ethyl-2-[[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]amino]propane-1,3-diol
CID 4834530

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol (CID 107865217) is 2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol is CCCCOCC(O)CNC(CC)(CO)CO.
What is the InChIKey of 2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol?
The InChIKey is BSMCSDNDXMQRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO4/c1-3-5-6-17-8-11(16)7-13-12(4-2,9-14)10-15/h11,13-16H,3-10H2,1-2H3.
What are the key properties of 2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol?
2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol has a molecular weight of 249.35 g/mol, XLogP of -0.11, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 107865217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).