3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one

C18H37NO5 — CID 89130690

IUPAC3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one
SMILESCCCCOCC(O)CN(CC(O)COCCCC)C(C)C(C)=O
InChIInChI=1S/C18H37NO5/c1-5-7-9-23-13-17(21)11-19(15(3)16(4)20)12-18(22)14-24-10-8-6-2/h15,17-18,21-22H,5-14H2,1-4H3
InChIKeyXLZHUCWNFVUXAC-UHFFFAOYSA-N
MW347.50 g/mol
LogP1.62
Rot. Bonds16

About 3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one

3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one (PubChem CID 89130690) has the molecular formula C18H37NO5 and a molecular weight of 347.50 g/mol. Its IUPAC name is 3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one.

Molecular Properties

Compound Name3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one
PubChem CID89130690
Molecular FormulaC18H37NO5
Molecular Weight347.50 g/mol
Exact Mass347.27
IUPAC Name3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one
SMILESCCCCOCC(O)CN(CC(O)COCCCC)C(C)C(C)=O
InChIInChI=1S/C18H37NO5/c1-5-7-9-23-13-17(21)11-19(15(3)16(4)20)12-18(22)14-24-10-8-6-2/h15,17-18,21-22H,5-14H2,1-4H3
InChIKeyXLZHUCWNFVUXAC-UHFFFAOYSA-N
XLogP1.62
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 51.62
H-Bond Donors ≤ 52
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-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate
CID 107264311
2-[[(2R)-3-butoxy-2-hydroxypropyl]-(carboxymethyl)amino]acetic acid
CID 124630639
1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol
CID 107263836
3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329308
(2R)-1-butoxybutan-2-ol
CID 27255938
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
1-[bis(3-methylbutyl)amino]-3-butoxypropan-2-ol
CID 107870717
N-(3-butoxy-2-hydroxypropyl)acetamide
CID 45119319
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
7-butoxy-6-hydroxy-4-methylheptan-3-one
CID 107263520
(2S)-1-butoxypropan-2-ol
CID 54289557
(2R)-1-amino-3-butoxypropan-2-ol
CID 34176667

Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one?
The IUPAC name of 3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one (CID 89130690) is 3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one.
What is the SMILES notation for 3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one?
The canonical SMILES for 3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one is CCCCOCC(O)CN(CC(O)COCCCC)C(C)C(C)=O.
What is the InChIKey of 3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one?
The InChIKey is XLZHUCWNFVUXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO5/c1-5-7-9-23-13-17(21)11-19(15(3)16(4)20)12-18(22)14-24-10-8-6-2/h15,17-18,21-22H,5-14H2,1-4H3.
What are the key properties of 3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one?
3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one has a molecular weight of 347.50 g/mol, XLogP of 1.62, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one is sourced from PubChem (CID 89130690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).