2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide

C12H16BrClN2O — CID 107990240

IUPAC2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)NCCNC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C12H16BrClN2O/c1-8(2)15-5-6-16-12(17)10-4-3-9(14)7-11(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,16,17)
InChIKeySNAGFYIAHSKGLF-UHFFFAOYSA-N
MW319.63 g/mol
LogP2.83
Rot. Bonds5

About 2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide

2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide (PubChem CID 107990240) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide
PubChem CID107990240
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC Name2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)NCCNC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C12H16BrClN2O/c1-8(2)15-5-6-16-12(17)10-4-3-9(14)7-11(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,16,17)
InChIKeySNAGFYIAHSKGLF-UHFFFAOYSA-N
XLogP2.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-chloro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 113257280
2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862023
2-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 103763962
5-chloro-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62659575
2-bromo-4-chloro-N-(2-methoxypropyl)benzamide
CID 102737720
2-bromo-4-chloro-N-(2-ethylbutyl)benzamide
CID 113257506
2-bromo-4-chloro-N-(5-hydroxypentyl)benzamide
CID 107342949
2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide
CID 106245083
N-[2-(azepan-1-yl)ethyl]-2-bromo-4-chlorobenzamide
CID 103763914
methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate
CID 91659527
methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate
CID 107994403
2-bromo-4-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide
CID 103764472

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide?
The IUPAC name of 2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide (CID 107990240) is 2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide?
The canonical SMILES for 2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide is CC(C)NCCNC(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide?
The InChIKey is SNAGFYIAHSKGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O/c1-8(2)15-5-6-16-12(17)10-4-3-9(14)7-11(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide?
2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide has a molecular weight of 319.63 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 107990240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).