benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium

C17H18Br3N2O+ — CID 4225844

IUPACbenzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESCc1ccc(C(=O)NC([NH2+]Cc2ccccc2)C(Br)(Br)Br)cc1
InChIInChI=1S/C17H17Br3N2O/c1-12-7-9-14(10-8-12)15(23)22-16(17(18,19)20)21-11-13-5-3-2-4-6-13/h2-10,16,21H,11H2,1H3,(H,22,23)/p+1
InChIKeyRQWHDONRTVQVBK-UHFFFAOYSA-O
MW506.06 g/mol
LogP3.65
Rot. Bonds5

About benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium

benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium (PubChem CID 4225844) has the molecular formula C17H18Br3N2O+ and a molecular weight of 506.06 g/mol. Its IUPAC name is benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Namebenzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium
PubChem CID4225844
Molecular FormulaC17H18Br3N2O+
Molecular Weight506.06 g/mol
Exact Mass502.90
IUPAC Namebenzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESCc1ccc(C(=O)NC([NH2+]Cc2ccccc2)C(Br)(Br)Br)cc1
InChIInChI=1S/C17H17Br3N2O/c1-12-7-9-14(10-8-12)15(23)22-16(17(18,19)20)21-11-13-5-3-2-4-6-13/h2-10,16,21H,11H2,1H3,(H,22,23)/p+1
InChIKeyRQWHDONRTVQVBK-UHFFFAOYSA-O
XLogP3.65
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.06
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4751356
pyridin-3-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6961293
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7188482
methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7452073
benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium
CID 7024507
N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide
CID 45142514
N-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]benzamide
CID 3598985
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6947071
4-methyl-N-(1-phenylbut-3-en-2-yl)benzamide
CID 19365215
N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide
CID 98209072
3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 2131106
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323

Frequently Asked Questions

What is the IUPAC name of benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The IUPAC name of benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium (CID 4225844) is benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium.
What is the SMILES notation for benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The canonical SMILES for benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium is Cc1ccc(C(=O)NC([NH2+]Cc2ccccc2)C(Br)(Br)Br)cc1.
What is the InChIKey of benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The InChIKey is RQWHDONRTVQVBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17Br3N2O/c1-12-7-9-14(10-8-12)15(23)22-16(17(18,19)20)21-11-13-5-3-2-4-6-13/h2-10,16,21H,11H2,1H3,(H,22,23)/p+1.
What are the key properties of benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium?
benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium has a molecular weight of 506.06 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 4225844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).