N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline

C18H16ClNO — CID 91674302

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline
SMILESCc1ccccc1NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H16ClNO/c1-13-4-2-3-5-17(13)20-12-16-10-11-18(21-16)14-6-8-15(19)9-7-14/h2-11,20H,12H2,1H3
InChIKeyQLJIJBFSRKPTBY-UHFFFAOYSA-N
MW297.79 g/mol
LogP5.52
Rot. Bonds4

About N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline (PubChem CID 91674302) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline
PubChem CID91674302
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline
SMILESCc1ccccc1NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H16ClNO/c1-13-4-2-3-5-17(13)20-12-16-10-11-18(21-16)14-6-8-15(19)9-7-14/h2-11,20H,12H2,1H3
InChIKeyQLJIJBFSRKPTBY-UHFFFAOYSA-N
XLogP5.52
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.79
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline (CID 91674302) is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline is Cc1ccccc1NCc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline?
The InChIKey is QLJIJBFSRKPTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c1-13-4-2-3-5-17(13)20-12-16-10-11-18(21-16)14-6-8-15(19)9-7-14/h2-11,20H,12H2,1H3.
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline?
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline has a molecular weight of 297.79 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline is sourced from PubChem (CID 91674302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).