3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine

C20H22ClNO2 — CID 171638832

IUPAC3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCc1c(-c2ccc(OCCCN(C)C)cc2)oc2ccc(Cl)cc12
InChIInChI=1S/C20H22ClNO2/c1-14-18-13-16(21)7-10-19(18)24-20(14)15-5-8-17(9-6-15)23-12-4-11-22(2)3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyPVXNCNNLIGSAEL-UHFFFAOYSA-N
MW343.85 g/mol
LogP5.39
Rot. Bonds6

About 3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine

3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 171638832) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID171638832
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCc1c(-c2ccc(OCCCN(C)C)cc2)oc2ccc(Cl)cc12
InChIInChI=1S/C20H22ClNO2/c1-14-18-13-16(21)7-10-19(18)24-20(14)15-5-8-17(9-6-15)23-12-4-11-22(2)3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyPVXNCNNLIGSAEL-UHFFFAOYSA-N
XLogP5.39
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.85
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine (CID 171638832) is 3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine is Cc1c(-c2ccc(OCCCN(C)C)cc2)oc2ccc(Cl)cc12.
What is the InChIKey of 3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is PVXNCNNLIGSAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-14-18-13-16(21)7-10-19(18)24-20(14)15-5-8-17(9-6-15)23-12-4-11-22(2)3/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of 3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 343.85 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 171638832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).