N-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine

C21H24ClNO2 — CID 6620745

IUPACN-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine
SMILESCCC(CC)NCc1oc2ccc(Cl)cc2c1-c1ccc(OC)cc1
InChIInChI=1S/C21H24ClNO2/c1-4-16(5-2)23-13-20-21(14-6-9-17(24-3)10-7-14)18-12-15(22)8-11-19(18)25-20/h6-12,16,23H,4-5,13H2,1-3H3
InChIKeyQYELUXMUSPMUTP-UHFFFAOYSA-N
MW357.88 g/mol
LogP6.04
Rot. Bonds7

About N-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine

N-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine (PubChem CID 6620745) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is N-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine.

Molecular Properties

Compound NameN-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine
PubChem CID6620745
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC NameN-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine
SMILESCCC(CC)NCc1oc2ccc(Cl)cc2c1-c1ccc(OC)cc1
InChIInChI=1S/C21H24ClNO2/c1-4-16(5-2)23-13-20-21(14-6-9-17(24-3)10-7-14)18-12-15(22)8-11-19(18)25-20/h6-12,16,23H,4-5,13H2,1-3H3
InChIKeyQYELUXMUSPMUTP-UHFFFAOYSA-N
XLogP6.04
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.88
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine?
The IUPAC name of N-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine (CID 6620745) is N-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine.
What is the SMILES notation for N-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine?
The canonical SMILES for N-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine is CCC(CC)NCc1oc2ccc(Cl)cc2c1-c1ccc(OC)cc1.
What is the InChIKey of N-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine?
The InChIKey is QYELUXMUSPMUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-4-16(5-2)23-13-20-21(14-6-9-17(24-3)10-7-14)18-12-15(22)8-11-19(18)25-20/h6-12,16,23H,4-5,13H2,1-3H3.
What are the key properties of N-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine?
N-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine has a molecular weight of 357.88 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]pentan-3-amine is sourced from PubChem (CID 6620745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).