N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine

C20H20ClNO — CID 67850128

IUPACN-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine
SMILESCC=CCNCc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO/c1-3-4-11-22-13-19-20(15-6-8-16(21)9-7-15)17-12-14(2)5-10-18(17)23-19/h3-10,12,22H,11,13H2,1-2H3
InChIKeyOQKNQAACJRJURI-UHFFFAOYSA-N
MW325.84 g/mol
LogP5.73
Rot. Bonds5

About N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine

N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine (PubChem CID 67850128) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine
PubChem CID67850128
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC NameN-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine
SMILESCC=CCNCc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO/c1-3-4-11-22-13-19-20(15-6-8-16(21)9-7-15)17-12-14(2)5-10-18(17)23-19/h3-10,12,22H,11,13H2,1-2H3
InChIKeyOQKNQAACJRJURI-UHFFFAOYSA-N
XLogP5.73
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.84
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-5-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 67850385
3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-5-methyl-1-benzofuran-2-carboxamide
CID 139703911
5-chloro-3-(4-chlorophenyl)-1-benzofuran-2-carbaldehyde
CID 12535911
4-(4-chlorophenyl)-7-methyl-1-(4-methylphenyl)-5H-[1]benzofuro[2,3-d]diazepine
CID 134691568
1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea
CID 67797309
1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea
CID 67849996
[5-chloro-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methanol
CID 12535905
1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea
CID 67850174
2-ethyl-5-methyl-1-benzofuran-3-amine
CID 82372673
N,5-dimethyl-3-(4-methylphenyl)-N-propyl-1-benzofuran-2-amine
CID 67850047
methyl 2-(5-chloro-3-phenyl-1-benzofuran-2-yl)acetate
CID 139660117
1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea
CID 139703937

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine?
The IUPAC name of N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine (CID 67850128) is N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine?
The canonical SMILES for N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine is CC=CCNCc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine?
The InChIKey is OQKNQAACJRJURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO/c1-3-4-11-22-13-19-20(15-6-8-16(21)9-7-15)17-12-14(2)5-10-18(17)23-19/h3-10,12,22H,11,13H2,1-2H3.
What are the key properties of N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine?
N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine has a molecular weight of 325.84 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine is sourced from PubChem (CID 67850128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).