1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

C13H27N2O2+ — CID 56609230

IUPAC1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C(O)CCC
InChIInChI=1S/C13H26N2O2/c1-6-8-12(16)15(4,5)10-7-9-14-13(17)11(2)3/h12,16H,2,6-10H2,1,3-5H3/p+1
InChIKeyKOPJFMMSBPQLDM-UHFFFAOYSA-O
MW243.37 g/mol
LogP1.26
Rot. Bonds8

About 1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 56609230) has the molecular formula C13H27N2O2+ and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID56609230
Molecular FormulaC13H27N2O2+
Molecular Weight243.37 g/mol
Exact Mass243.21
IUPAC Name1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C(O)CCC
InChIInChI=1S/C13H26N2O2/c1-6-8-12(16)15(4,5)10-7-9-14-13(17)11(2)3/h12,16H,2,6-10H2,1,3-5H3/p+1
InChIKeyKOPJFMMSBPQLDM-UHFFFAOYSA-O
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-Hydroxypropyl)-2-methylprop-2-enamide
CID 9793811
N-(1-Hydroxybutan-2-yl)-2-methylprop-2-enamide
CID 12051523
N,N'-(2-hydroxypropane-1,3-diyl)bis(2-methylprop-2-enamide)
CID 20205156
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-((2-methyl-1-oxo-2-propen-1-yl)amino)-, acetate (1:1)
CID 172680
Ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
CID 87126587
2-Hydroxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 172681
2-Hydroxy-N1,N1,N1,N3,N3-pentamethyl-N3-{3-[(2-methylacryloyl)amino]propyl}propane-1,3-bis(aminium)
CID 13177837
2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide
CID 172623669
N-(4-hydroxybutyl)-2-methyl-2-propenamide
CID 18967950
N-(6-hydroxyhexyl)-2-methyl-2-propenamide
CID 59661774
[3-[Dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
CID 138394841
N-[(2R)-1-hydroxybutan-2-yl]-2-methylprop-2-enamide
CID 15442908

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of 1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (CID 56609230) is 1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for 1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for 1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NCCC[N+](C)(C)C(O)CCC.
What is the InChIKey of 1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is KOPJFMMSBPQLDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2O2/c1-6-8-12(16)15(4,5)10-7-9-14-13(17)11(2)3/h12,16H,2,6-10H2,1,3-5H3/p+1.
What are the key properties of 1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium has a molecular weight of 243.37 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 56609230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).