[3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride

C13H20ClNO — CID 139084674

IUPAC[3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride
SMILESCc1ccc(C(=O)CC[NH2+]C(C)C)cc1.[Cl-]
InChIInChI=1S/C13H19NO.ClH/c1-10(2)14-9-8-13(15)12-6-4-11(3)5-7-12;/h4-7,10,14H,8-9H2,1-3H3;1H
InChIKeyJEKPPEIUZABABY-UHFFFAOYSA-N
MW241.76 g/mol
LogP-1.46
Rot. Bonds5

About [3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride

[3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride (PubChem CID 139084674) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is [3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride.

Molecular Properties

Compound Name[3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride
PubChem CID139084674
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name[3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride
SMILESCc1ccc(C(=O)CC[NH2+]C(C)C)cc1.[Cl-]
InChIInChI=1S/C13H19NO.ClH/c1-10(2)14-9-8-13(15)12-6-4-11(3)5-7-12;/h4-7,10,14H,8-9H2,1-3H3;1H
InChIKeyJEKPPEIUZABABY-UHFFFAOYSA-N
XLogP-1.46
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride
CID 139082701
3-[di(propan-2-yl)amino]-1-(4-methylphenyl)propan-1-one
CID 174749229
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
(2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal
CID 102367867
1-(4-methylphenyl)-3-[2-methylpropyl(propan-2-yl)amino]propan-1-one
CID 62613655
2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid
CID 22420412
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
methane;4-(4-methylphenyl)-4-oxobutanal
CID 143644548
1-(4-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 60885588
4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one
CID 102224011
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
CID 116582789

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride?
The IUPAC name of [3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride (CID 139084674) is [3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride.
What is the SMILES notation for [3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride?
The canonical SMILES for [3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride is Cc1ccc(C(=O)CC[NH2+]C(C)C)cc1.[Cl-].
What is the InChIKey of [3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride?
The InChIKey is JEKPPEIUZABABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.ClH/c1-10(2)14-9-8-13(15)12-6-4-11(3)5-7-12;/h4-7,10,14H,8-9H2,1-3H3;1H.
What are the key properties of [3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride?
[3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride has a molecular weight of 241.76 g/mol, XLogP of -1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride is sourced from PubChem (CID 139084674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).