benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium

C17H20ClN2O+ — CID 6981256

IUPACbenzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium
SMILESC[NH+](CCC(=O)Nc1ccccc1Cl)Cc1ccccc1
InChIInChI=1S/C17H19ClN2O/c1-20(13-14-7-3-2-4-8-14)12-11-17(21)19-16-10-6-5-9-15(16)18/h2-10H,11-13H2,1H3,(H,19,21)/p+1
InChIKeyDJUIKQFCUPVGPB-UHFFFAOYSA-O
MW303.81 g/mol
LogP2.38
Rot. Bonds6

About benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium

benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium (PubChem CID 6981256) has the molecular formula C17H20ClN2O+ and a molecular weight of 303.81 g/mol. Its IUPAC name is benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium
PubChem CID6981256
Molecular FormulaC17H20ClN2O+
Molecular Weight303.81 g/mol
Exact Mass303.13
IUPAC Namebenzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium
SMILESC[NH+](CCC(=O)Nc1ccccc1Cl)Cc1ccccc1
InChIInChI=1S/C17H19ClN2O/c1-20(13-14-7-3-2-4-8-14)12-11-17(21)19-16-10-6-5-9-15(16)18/h2-10H,11-13H2,1H3,(H,19,21)/p+1
InChIKeyDJUIKQFCUPVGPB-UHFFFAOYSA-O
XLogP2.38
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 2412166
3-amino-N-(2-chlorophenyl)propanamide
CID 22692042
N-(2-chlorophenyl)-3-phenylsulfanylpropanamide
CID 7965800
benzyl-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 8901087
N-(2-chlorophenyl)hexanamide
CID 4644560
N-(2-chlorophenyl)-3-(ethylamino)propanamide
CID 62832290
N-(2-chlorophenyl)octanamide
CID 2292983
N-(2-chlorophenyl)-3-methylsulfonylpropanamide
CID 47160250
2-acetamidoethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
CID 8843577
2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354169
3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)propanamide
CID 1342605
3-(4-tert-butylphenyl)-N-(2-chlorophenyl)propanamide
CID 19221189

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium?
The IUPAC name of benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium (CID 6981256) is benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium.
What is the SMILES notation for benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium?
The canonical SMILES for benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium is C[NH+](CCC(=O)Nc1ccccc1Cl)Cc1ccccc1.
What is the InChIKey of benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium?
The InChIKey is DJUIKQFCUPVGPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19ClN2O/c1-20(13-14-7-3-2-4-8-14)12-11-17(21)19-16-10-6-5-9-15(16)18/h2-10H,11-13H2,1H3,(H,19,21)/p+1.
What are the key properties of benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium?
benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium has a molecular weight of 303.81 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium is sourced from PubChem (CID 6981256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).