4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride

C17H24BrClN2O — CID 88750306

IUPAC4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride
SMILESCCC1(NC(C)c2cc(C(=O)Cl)cc(Br)c2N)CCCCC1
InChIInChI=1S/C17H24BrClN2O/c1-3-17(7-5-4-6-8-17)21-11(2)13-9-12(16(19)22)10-14(18)15(13)20/h9-11,21H,3-8,20H2,1-2H3
InChIKeyKHPLWNTWUHETKB-UHFFFAOYSA-N
MW387.75 g/mol
LogP5.17
Rot. Bonds5

About 4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride

4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride (PubChem CID 88750306) has the molecular formula C17H24BrClN2O and a molecular weight of 387.75 g/mol. Its IUPAC name is 4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride.

Molecular Properties

Compound Name4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride
PubChem CID88750306
Molecular FormulaC17H24BrClN2O
Molecular Weight387.75 g/mol
Exact Mass386.08
IUPAC Name4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride
SMILESCCC1(NC(C)c2cc(C(=O)Cl)cc(Br)c2N)CCCCC1
InChIInChI=1S/C17H24BrClN2O/c1-3-17(7-5-4-6-8-17)21-11(2)13-9-12(16(19)22)10-14(18)15(13)20/h9-11,21H,3-8,20H2,1-2H3
InChIKeyKHPLWNTWUHETKB-UHFFFAOYSA-N
XLogP5.17
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.75
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride?
The IUPAC name of 4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride (CID 88750306) is 4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride.
What is the SMILES notation for 4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride?
The canonical SMILES for 4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride is CCC1(NC(C)c2cc(C(=O)Cl)cc(Br)c2N)CCCCC1.
What is the InChIKey of 4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride?
The InChIKey is KHPLWNTWUHETKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClN2O/c1-3-17(7-5-4-6-8-17)21-11(2)13-9-12(16(19)22)10-14(18)15(13)20/h9-11,21H,3-8,20H2,1-2H3.
What are the key properties of 4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride?
4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride has a molecular weight of 387.75 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-5-[1-[(1-ethylcyclohexyl)amino]ethyl]benzoyl chloride is sourced from PubChem (CID 88750306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).