[(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium

C16H18BrClN3O+ — CID 8710771

IUPAC[(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
SMILESCC[C@@H]([NH2+]CC(=O)Nc1cccnc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrClN3O/c1-2-13(11-5-7-12(17)8-6-11)20-10-15(22)21-14-4-3-9-19-16(14)18/h3-9,13,20H,2,10H2,1H3,(H,21,22)/p+1/t13-/m1/s1
InChIKeyJJIKZFGZJDMLBN-CYBMUJFWSA-O
MW383.70 g/mol
LogP3.15
Rot. Bonds6

About [(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium

[(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium (PubChem CID 8710771) has the molecular formula C16H18BrClN3O+ and a molecular weight of 383.70 g/mol. Its IUPAC name is [(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
PubChem CID8710771
Molecular FormulaC16H18BrClN3O+
Molecular Weight383.70 g/mol
Exact Mass382.03
IUPAC Name[(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
SMILESCC[C@@H]([NH2+]CC(=O)Nc1cccnc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrClN3O/c1-2-13(11-5-7-12(17)8-6-11)20-10-15(22)21-14-4-3-9-19-16(14)18/h3-9,13,20H,2,10H2,1H3,(H,21,22)/p+1/t13-/m1/s1
InChIKeyJJIKZFGZJDMLBN-CYBMUJFWSA-O
XLogP3.15
TPSA58.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 9397823
[(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium
CID 9263413
[(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9263737
[(1R)-1-(4-bromophenyl)propyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]azanium
CID 9263710
[(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9263642
[(1R)-1-(4-bromophenyl)propyl]-[2-(2,6-diethylanilino)-2-oxoethyl]azanium
CID 9263599
N-[1-(4-bromophenyl)propyl]-2-chloropyridin-3-amine
CID 43689806
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 8710340
2-(4-bromoanilino)-N-(2-chloro-3-pyridinyl)acetamide
CID 7774992
N,2-bis(2-chloro-3-pyridinyl)acetamide
CID 139691100
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8919194
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136200

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium (CID 8710771) is [(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium is CC[C@@H]([NH2+]CC(=O)Nc1cccnc1Cl)c1ccc(Br)cc1.
What is the InChIKey of [(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium?
The InChIKey is JJIKZFGZJDMLBN-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H17BrClN3O/c1-2-13(11-5-7-12(17)8-6-11)20-10-15(22)21-14-4-3-9-19-16(14)18/h3-9,13,20H,2,10H2,1H3,(H,21,22)/p+1/t13-/m1/s1.
What are the key properties of [(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium?
[(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium has a molecular weight of 383.70 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8710771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).