2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline

C18H19BrClN — CID 104722918

IUPAC2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
SMILESCc1ccc(C(Nc2cc(Cl)c(C)cc2Br)C2CC2)cc1
InChIInChI=1S/C18H19BrClN/c1-11-3-5-13(6-4-11)18(14-7-8-14)21-17-10-16(20)12(2)9-15(17)19/h3-6,9-10,14,18,21H,7-8H2,1-2H3
InChIKeyZRPYAQJEAMXABX-UHFFFAOYSA-N
MW364.71 g/mol
LogP6.28
Rot. Bonds4

About 2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline

2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline (PubChem CID 104722918) has the molecular formula C18H19BrClN and a molecular weight of 364.71 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
PubChem CID104722918
Molecular FormulaC18H19BrClN
Molecular Weight364.71 g/mol
Exact Mass363.04
IUPAC Name2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
SMILESCc1ccc(C(Nc2cc(Cl)c(C)cc2Br)C2CC2)cc1
InChIInChI=1S/C18H19BrClN/c1-11-3-5-13(6-4-11)18(14-7-8-14)21-17-10-16(20)12(2)9-15(17)19/h3-6,9-10,14,18,21H,7-8H2,1-2H3
InChIKeyZRPYAQJEAMXABX-UHFFFAOYSA-N
XLogP6.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.71
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline?
The IUPAC name of 2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline (CID 104722918) is 2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline?
The canonical SMILES for 2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline is Cc1ccc(C(Nc2cc(Cl)c(C)cc2Br)C2CC2)cc1.
What is the InChIKey of 2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline?
The InChIKey is ZRPYAQJEAMXABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN/c1-11-3-5-13(6-4-11)18(14-7-8-14)21-17-10-16(20)12(2)9-15(17)19/h3-6,9-10,14,18,21H,7-8H2,1-2H3.
What are the key properties of 2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline?
2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline has a molecular weight of 364.71 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 104722918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).