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

C15H22ClNO — CID 113425464

IUPAC1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine
SMILESCCC(C)(C)C(NC)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H22ClNO/c1-5-15(2,3)14(17-4)12-9-11(16)8-10-6-7-18-13(10)12/h8-9,14,17H,5-7H2,1-4H3
InChIKeyPVEJGNRBYPTWFY-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.97
Rot. Bonds4

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

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine (PubChem CID 113425464) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine
PubChem CID113425464
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine
SMILESCCC(C)(C)C(NC)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H22ClNO/c1-5-15(2,3)14(17-4)12-9-11(16)8-10-6-7-18-13(10)12/h8-9,14,17H,5-7H2,1-4H3
InChIKeyPVEJGNRBYPTWFY-UHFFFAOYSA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethyl-N-propylbutan-1-amine
CID 104545740
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(1-ethylcyclopentyl)-N-methylmethanamine
CID 104545395
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine
CID 104545544
7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543990
1-(3-bromo-5-chlorophenyl)-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 107950904
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3,4,4-trimethylpentan-1-amine
CID 104545584
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-2-methylpropan-1-amine
CID 113425467
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 104545475
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-ethylbutan-1-ol
CID 104543070
7-(1-bromo-2-methylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544047
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)hexan-1-amine
CID 104545260
1-(4-bromophenyl)-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 104545501

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine (CID 113425464) is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine is CCC(C)(C)C(NC)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine?
The InChIKey is PVEJGNRBYPTWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-5-15(2,3)14(17-4)12-9-11(16)8-10-6-7-18-13(10)12/h8-9,14,17H,5-7H2,1-4H3.
What are the key properties of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine?
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine has a molecular weight of 267.80 g/mol, XLogP of 3.97, 4 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,2,2-trimethylbutan-1-amine is sourced from PubChem (CID 113425464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).