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

C18H20BrN — CID 43757682

IUPAC2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
SMILESCc1ccc(C(Nc2ccc(C)cc2Br)C2CC2)cc1
InChIInChI=1S/C18H20BrN/c1-12-3-6-14(7-4-12)18(15-8-9-15)20-17-10-5-13(2)11-16(17)19/h3-7,10-11,15,18,20H,8-9H2,1-2H3
InChIKeyTVTQXTLLXRBWBR-UHFFFAOYSA-N
MW330.27 g/mol
LogP5.63
Rot. Bonds4

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

2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline (PubChem CID 43757682) has the molecular formula C18H20BrN and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
PubChem CID43757682
Molecular FormulaC18H20BrN
Molecular Weight330.27 g/mol
Exact Mass329.08
IUPAC Name2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
SMILESCc1ccc(C(Nc2ccc(C)cc2Br)C2CC2)cc1
InChIInChI=1S/C18H20BrN/c1-12-3-6-14(7-4-12)18(15-8-9-15)20-17-10-5-13(2)11-16(17)19/h3-7,10-11,15,18,20H,8-9H2,1-2H3
InChIKeyTVTQXTLLXRBWBR-UHFFFAOYSA-N
XLogP5.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.27
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
CID 104722918
4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline
CID 43759747
4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline
CID 107609519
2-bromo-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43772571
N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoro-5-methylaniline
CID 43772771
N-[cyclopropyl-(4-methylphenyl)methyl]-4-fluoro-2-methylaniline
CID 43764890
2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
CID 43780879
N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-dimethylaniline
CID 43765901
2-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-5-methylaniline
CID 107630861
2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline
CID 107598013
N-[cyclopropyl-(4-methylphenyl)methyl]-2-methoxyaniline
CID 43757802
N-(2-bromo-4-methylphenyl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide
CID 112804460

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline?
The IUPAC name of 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline (CID 43757682) is 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline?
The canonical SMILES for 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline is Cc1ccc(C(Nc2ccc(C)cc2Br)C2CC2)cc1.
What is the InChIKey of 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline?
The InChIKey is TVTQXTLLXRBWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN/c1-12-3-6-14(7-4-12)18(15-8-9-15)20-17-10-5-13(2)11-16(17)19/h3-7,10-11,15,18,20H,8-9H2,1-2H3.
What are the key properties of 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline?
2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline has a molecular weight of 330.27 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 43757682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).