4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline

C17H17BrClN — CID 43633029

IUPAC4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline
SMILESCc1cc(Br)ccc1NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H17BrClN/c1-11-8-14(18)4-7-17(11)20-16-9-13(10-16)12-2-5-15(19)6-3-12/h2-8,13,16,20H,9-10H2,1H3
InChIKeyMRCTXAJJKJNGPJ-UHFFFAOYSA-N
MW350.69 g/mol
LogP5.77
Rot. Bonds3

About 4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline

4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline (PubChem CID 43633029) has the molecular formula C17H17BrClN and a molecular weight of 350.69 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline
PubChem CID43633029
Molecular FormulaC17H17BrClN
Molecular Weight350.69 g/mol
Exact Mass349.02
IUPAC Name4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline
SMILESCc1cc(Br)ccc1NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H17BrClN/c1-11-8-14(18)4-7-17(11)20-16-9-13(10-16)12-2-5-15(19)6-3-12/h2-8,13,16,20H,9-10H2,1H3
InChIKeyMRCTXAJJKJNGPJ-UHFFFAOYSA-N
XLogP5.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.69
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline
CID 43717158
5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline
CID 43729681
N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline
CID 63477720
2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline
CID 104726394
5-bromo-N-[3-(4-fluorophenyl)cyclobutyl]-2-methylaniline
CID 43729668
4-bromo-2-methyl-N-(4-phenylcyclohexyl)aniline
CID 29032557
N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline
CID 63478390
N-[3-(2-bromophenyl)cyclobutyl]-4-chloro-2-methylaniline
CID 43634088
4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43633138
N-[3-(4-fluorophenyl)cyclobutyl]-2,4-dimethylaniline
CID 43632560
2,5-dichloro-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43632803
4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline
CID 43635239

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline?
The IUPAC name of 4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline (CID 43633029) is 4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline.
What is the SMILES notation for 4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline?
The canonical SMILES for 4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline is Cc1cc(Br)ccc1NC1CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline?
The InChIKey is MRCTXAJJKJNGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN/c1-11-8-14(18)4-7-17(11)20-16-9-13(10-16)12-2-5-15(19)6-3-12/h2-8,13,16,20H,9-10H2,1H3.
What are the key properties of 4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline?
4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline has a molecular weight of 350.69 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline is sourced from PubChem (CID 43633029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).