1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine

C18H28ClNO — CID 104545544

IUPAC1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine
SMILESCCCCCCCCC(NC)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C18H28ClNO/c1-3-4-5-6-7-8-9-17(20-2)16-13-15(19)12-14-10-11-21-18(14)16/h12-13,17,20H,3-11H2,1-2H3
InChIKeyAASQIOUUBJVNHY-UHFFFAOYSA-N
MW309.88 g/mol
LogP5.29
Rot. Bonds9

About 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine (PubChem CID 104545544) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine
PubChem CID104545544
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine
SMILESCCCCCCCCC(NC)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C18H28ClNO/c1-3-4-5-6-7-8-9-17(20-2)16-13-15(19)12-14-10-11-21-18(14)16/h12-13,17,20H,3-11H2,1-2H3
InChIKeyAASQIOUUBJVNHY-UHFFFAOYSA-N
XLogP5.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.88
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543944
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)hexan-1-amine
CID 104545260
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methylpentan-1-amine
CID 104541692
1-(2,3-dihydro-1-benzofuran-7-yl)-N-methylpentan-1-amine
CID 114745766
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)octan-2-amine
CID 105031486
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-2-(2-methylphenyl)ethanamine
CID 104545460
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine
CID 113425464
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-2-methylpropan-1-amine
CID 113425467
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylnonan-1-amine
CID 65450080
7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544057
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-methyl-N-propylpentan-1-amine
CID 104545712
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(1-ethylcyclopentyl)-N-methylmethanamine
CID 104545395

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine (CID 104545544) is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine is CCCCCCCCC(NC)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine?
The InChIKey is AASQIOUUBJVNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-3-4-5-6-7-8-9-17(20-2)16-13-15(19)12-14-10-11-21-18(14)16/h12-13,17,20H,3-11H2,1-2H3.
What are the key properties of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine?
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine has a molecular weight of 309.88 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine is sourced from PubChem (CID 104545544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).