N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide

C11H26N2O4S — CID 107266523

IUPACN-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide
SMILESCCCCOCC(O)CNCCCNS(C)(=O)=O
InChIInChI=1S/C11H26N2O4S/c1-3-4-8-17-10-11(14)9-12-6-5-7-13-18(2,15)16/h11-14H,3-10H2,1-2H3
InChIKeyQWUVUNRULQUFLP-UHFFFAOYSA-N
MW282.41 g/mol
LogP-0.31
Rot. Bonds12

About N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide

N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide (PubChem CID 107266523) has the molecular formula C11H26N2O4S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide
PubChem CID107266523
Molecular FormulaC11H26N2O4S
Molecular Weight282.41 g/mol
Exact Mass282.16
IUPAC NameN-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide
SMILESCCCCOCC(O)CNCCCNS(C)(=O)=O
InChIInChI=1S/C11H26N2O4S/c1-3-4-8-17-10-11(14)9-12-6-5-7-13-18(2,15)16/h11-14H,3-10H2,1-2H3
InChIKeyQWUVUNRULQUFLP-UHFFFAOYSA-N
XLogP-0.31
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 5-0.31
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-[(3-butoxy-2-hydroxypropyl)amino]butan-1-ol
CID 107263164
(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
2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid
CID 175621225
5-[(2-hydroxy-3-octoxypropyl)amino]pentan-2-ol
CID 106130441
1-butoxy-3-(pent-4-ynylamino)propan-2-ol
CID 106221181
3-[(3-butoxy-2-hydroxypropyl)amino]propanamide
CID 107262577
1-(3-hydroxypropylamino)-3-octoxypropan-2-ol
CID 60634002
1-(3-ethoxypropylamino)-3-octoxypropan-2-ol
CID 60634251
4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol
CID 106246483

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide (CID 107266523) is N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide is CCCCOCC(O)CNCCCNS(C)(=O)=O.
What is the InChIKey of N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide?
The InChIKey is QWUVUNRULQUFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2O4S/c1-3-4-8-17-10-11(14)9-12-6-5-7-13-18(2,15)16/h11-14H,3-10H2,1-2H3.
What are the key properties of N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide?
N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide has a molecular weight of 282.41 g/mol, XLogP of -0.31, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 107266523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).