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

C17H18ClN — CID 43632546

IUPACN-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline
SMILESCc1cccc(NC2CC(c3ccccc3Cl)C2)c1
InChIInChI=1S/C17H18ClN/c1-12-5-4-6-14(9-12)19-15-10-13(11-15)16-7-2-3-8-17(16)18/h2-9,13,15,19H,10-11H2,1H3
InChIKeyVWGRKSPGNTZGMT-UHFFFAOYSA-N
MW271.79 g/mol
LogP5.01
Rot. Bonds3

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

N-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline (PubChem CID 43632546) has the molecular formula C17H18ClN and a molecular weight of 271.79 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline
PubChem CID43632546
Molecular FormulaC17H18ClN
Molecular Weight271.79 g/mol
Exact Mass271.11
IUPAC NameN-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline
SMILESCc1cccc(NC2CC(c3ccccc3Cl)C2)c1
InChIInChI=1S/C17H18ClN/c1-12-5-4-6-14(9-12)19-15-10-13(11-15)16-7-2-3-8-17(16)18/h2-9,13,15,19H,10-11H2,1H3
InChIKeyVWGRKSPGNTZGMT-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.79
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline?
The IUPAC name of N-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline (CID 43632546) is N-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline.
What is the SMILES notation for N-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline?
The canonical SMILES for N-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline is Cc1cccc(NC2CC(c3ccccc3Cl)C2)c1.
What is the InChIKey of N-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline?
The InChIKey is VWGRKSPGNTZGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN/c1-12-5-4-6-14(9-12)19-15-10-13(11-15)16-7-2-3-8-17(16)18/h2-9,13,15,19H,10-11H2,1H3.
What are the key properties of N-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline?
N-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline has a molecular weight of 271.79 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline is sourced from PubChem (CID 43632546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).