N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine

C21H25NO — CID 54150954

IUPACN-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine
SMILESCCCCN(C)c1oc2ccc(C)cc2c1-c1ccc(C)cc1
InChIInChI=1S/C21H25NO/c1-5-6-13-22(4)21-20(17-10-7-15(2)8-11-17)18-14-16(3)9-12-19(18)23-21/h7-12,14H,5-6,13H2,1-4H3
InChIKeyOHRYFRZHJHOPQB-UHFFFAOYSA-N
MW307.44 g/mol
LogP5.95
Rot. Bonds5

About N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine

N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine (PubChem CID 54150954) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine.

Molecular Properties

Compound NameN-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine
PubChem CID54150954
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC NameN-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine
SMILESCCCCN(C)c1oc2ccc(C)cc2c1-c1ccc(C)cc1
InChIInChI=1S/C21H25NO/c1-5-6-13-22(4)21-20(17-10-7-15(2)8-11-17)18-14-16(3)9-12-19(18)23-21/h7-12,14H,5-6,13H2,1-4H3
InChIKeyOHRYFRZHJHOPQB-UHFFFAOYSA-N
XLogP5.95
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine?
The IUPAC name of N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine (CID 54150954) is N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine.
What is the SMILES notation for N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine?
The canonical SMILES for N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine is CCCCN(C)c1oc2ccc(C)cc2c1-c1ccc(C)cc1.
What is the InChIKey of N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine?
The InChIKey is OHRYFRZHJHOPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-5-6-13-22(4)21-20(17-10-7-15(2)8-11-17)18-14-16(3)9-12-19(18)23-21/h7-12,14H,5-6,13H2,1-4H3.
What are the key properties of N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine?
N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine has a molecular weight of 307.44 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine is sourced from PubChem (CID 54150954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).