[2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium

C15H23ClNO2+ — CID 163727018

IUPAC[2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium
SMILESCc1c(CC(C)C(=O)OC(C)(C)C)ccc([ClH+])c1N
InChIInChI=1S/C15H23ClNO2/c1-9(14(18)19-15(3,4)5)8-11-6-7-12(16)13(17)10(11)2/h6-7,9,16H,8,17H2,1-5H3/q+1
InChIKeyKWLSQQDNXCGBGF-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.79
Rot. Bonds3

About [2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium

[2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium (PubChem CID 163727018) has the molecular formula C15H23ClNO2+ and a molecular weight of 284.81 g/mol. Its IUPAC name is [2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium.

Molecular Properties

Compound Name[2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium
PubChem CID163727018
Molecular FormulaC15H23ClNO2+
Molecular Weight284.81 g/mol
Exact Mass284.14
IUPAC Name[2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium
SMILESCc1c(CC(C)C(=O)OC(C)(C)C)ccc([ClH+])c1N
InChIInChI=1S/C15H23ClNO2/c1-9(14(18)19-15(3,4)5)8-11-6-7-12(16)13(17)10(11)2/h6-7,9,16H,8,17H2,1-5H3/q+1
InChIKeyKWLSQQDNXCGBGF-UHFFFAOYSA-N
XLogP2.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate
CID 166490305
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate
CID 174501519
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 79547960
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
tert-butyl (2S)-3-(4-amino-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056776
tert-butyl 2,4,4-trimethylpentanoate
CID 89244409
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483
tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate
CID 66337976
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium?
The IUPAC name of [2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium (CID 163727018) is [2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium.
What is the SMILES notation for [2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium?
The canonical SMILES for [2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium is Cc1c(CC(C)C(=O)OC(C)(C)C)ccc([ClH+])c1N.
What is the InChIKey of [2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium?
The InChIKey is KWLSQQDNXCGBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClNO2/c1-9(14(18)19-15(3,4)5)8-11-6-7-12(16)13(17)10(11)2/h6-7,9,16H,8,17H2,1-5H3/q+1.
What are the key properties of [2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium?
[2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium has a molecular weight of 284.81 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium is sourced from PubChem (CID 163727018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).