2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride

C13H16ClN2O- — CID 21203685

IUPAC2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride
SMILESCc1ccc(C(=O)CNC2=NCCC2)cc1.[Cl-]
InChIInChI=1S/C13H16N2O.ClH/c1-10-4-6-11(7-5-10)12(16)9-15-13-3-2-8-14-13;/h4-7H,2-3,8-9H2,1H3,(H,14,15);1H/p-1
InChIKeyNDZSCCXKUQIBMB-UHFFFAOYSA-M
MW251.74 g/mol
LogP-1.04
Rot. Bonds3

About 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride

2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride (PubChem CID 21203685) has the molecular formula C13H16ClN2O- and a molecular weight of 251.74 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride
PubChem CID21203685
Molecular FormulaC13H16ClN2O-
Molecular Weight251.74 g/mol
Exact Mass251.10
IUPAC Name2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride
SMILESCc1ccc(C(=O)CNC2=NCCC2)cc1.[Cl-]
InChIInChI=1S/C13H16N2O.ClH/c1-10-4-6-11(7-5-10)12(16)9-15-13-3-2-8-14-13;/h4-7H,2-3,8-9H2,1H3,(H,14,15);1H/p-1
InChIKeyNDZSCCXKUQIBMB-UHFFFAOYSA-M
XLogP-1.04
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,6-dihydro-2H-1,4-oxazin-5-ylamino)-1-(4-methylphenyl)ethanone
CID 2318975
1-(4-chlorophenyl)-2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethanone;hydrochloride
CID 44789174
1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride
CID 44789139
1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride
CID 44789159
N-(4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 2443140
1-(4-iodophenyl)-2-(4-methylanilino)ethanone
CID 35580992
2-(4-iodoanilino)-1-(4-methylphenyl)ethanone
CID 110823714
2-(4-methylanilino)-1-phenylethanone
CID 4230722
2-(3,4-dimethylanilino)-1-(4-methylphenyl)ethanone
CID 82119902
2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride
CID 171336518
N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21177472
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone
CID 19213615

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride?
The IUPAC name of 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride (CID 21203685) is 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride?
The canonical SMILES for 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride is Cc1ccc(C(=O)CNC2=NCCC2)cc1.[Cl-].
What is the InChIKey of 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride?
The InChIKey is NDZSCCXKUQIBMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N2O.ClH/c1-10-4-6-11(7-5-10)12(16)9-15-13-3-2-8-14-13;/h4-7H,2-3,8-9H2,1H3,(H,14,15);1H/p-1.
What are the key properties of 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride?
2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride has a molecular weight of 251.74 g/mol, XLogP of -1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride is sourced from PubChem (CID 21203685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).