(4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

C20H33N2O+ — CID 20764924

IUPAC(4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C20H32N2O/c1-7-17(4)19-11-9-18(10-12-19)15-22(5,6)14-8-13-21-20(23)16(2)3/h9-12,17H,2,7-8,13-15H2,1,3-6H3/p+1
InChIKeyBWJOPKHBOKHUMI-UHFFFAOYSA-O
MW317.50 g/mol
LogP3.86
Rot. Bonds9

About (4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

(4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 20764924) has the molecular formula C20H33N2O+ and a molecular weight of 317.50 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID20764924
Molecular FormulaC20H33N2O+
Molecular Weight317.50 g/mol
Exact Mass317.26
IUPAC Name(4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C20H32N2O/c1-7-17(4)19-11-9-18(10-12-19)15-22(5,6)14-8-13-21-20(23)16(2)3/h9-12,17H,2,7-8,13-15H2,1,3-6H3/p+1
InChIKeyBWJOPKHBOKHUMI-UHFFFAOYSA-O
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium
CID 121423164
(4-butan-2-ylphenyl)methyl-dimethyl-propylazanium
CID 59814904
benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
CID 155773846
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide
CID 87182014
methyl N-[2-(4-butan-2-ylphenyl)ethyl]carbamate
CID 115190710
N-[2-(4-butan-2-ylphenyl)ethyl]-2-chloroacetamide
CID 115162107
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide
CID 155773845
2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid
CID 115141302

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of (4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (CID 20764924) is (4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for (4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NCCC[N+](C)(C)Cc1ccc(C(C)CC)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is BWJOPKHBOKHUMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32N2O/c1-7-17(4)19-11-9-18(10-12-19)15-22(5,6)14-8-13-21-20(23)16(2)3/h9-12,17H,2,7-8,13-15H2,1,3-6H3/p+1.
What are the key properties of (4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
(4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium has a molecular weight of 317.50 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 20764924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).