4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol

C12H27NO4 — CID 106246483

IUPAC4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol
SMILESCCCCOCC(O)CNCCC(O)COC
InChIInChI=1S/C12H27NO4/c1-3-4-7-17-10-12(15)8-13-6-5-11(14)9-16-2/h11-15H,3-10H2,1-2H3
InChIKeyVVSWDTUGWANOEW-UHFFFAOYSA-N
MW249.35 g/mol
LogP0.15
Rot. Bonds12

About 4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol

4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol (PubChem CID 106246483) has the molecular formula C12H27NO4 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol
PubChem CID106246483
Molecular FormulaC12H27NO4
Molecular Weight249.35 g/mol
Exact Mass249.19
IUPAC Name4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol
SMILESCCCCOCC(O)CNCCC(O)COC
InChIInChI=1S/C12H27NO4/c1-3-4-7-17-10-12(15)8-13-6-5-11(14)9-16-2/h11-15H,3-10H2,1-2H3
InChIKeyVVSWDTUGWANOEW-UHFFFAOYSA-N
XLogP0.15
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-hydroxy-3-octoxypropyl)amino]-1-methoxybutan-2-ol
CID 106246427
(2R)-1-(2-aminoethylamino)-3-butoxypropan-2-ol
CID 92574092
1-(2-butoxyethoxy)-3-(2-butoxyethylamino)propan-2-ol
CID 61171086
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
1-pentoxy-3-(propylamino)propan-2-ol
CID 43275105
4-[(3-butoxy-2-hydroxypropyl)amino]butan-1-ol
CID 107263164
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol
CID 107263105
2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid
CID 175621225
4-(heptylamino)-1-methoxybutan-2-ol
CID 106245003
5-[(2-hydroxy-3-octoxypropyl)amino]pentan-2-ol
CID 106130441
1-butoxy-3-(pent-4-ynylamino)propan-2-ol
CID 106221181

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol?
The IUPAC name of 4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol (CID 106246483) is 4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol is CCCCOCC(O)CNCCC(O)COC.
What is the InChIKey of 4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol?
The InChIKey is VVSWDTUGWANOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO4/c1-3-4-7-17-10-12(15)8-13-6-5-11(14)9-16-2/h11-15H,3-10H2,1-2H3.
What are the key properties of 4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol?
4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol has a molecular weight of 249.35 g/mol, XLogP of 0.15, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol is sourced from PubChem (CID 106246483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).