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

C15H22ClNO3S — CID 105031396

IUPAC1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1cc(Cl)cc2c1OCC2)C(C)S(C)(=O)=O
InChIInChI=1S/C15H22ClNO3S/c1-4-17-14(10(2)21(3,18)19)9-12-8-13(16)7-11-5-6-20-15(11)12/h7-8,10,14,17H,4-6,9H2,1-3H3
InChIKeyVQZSFKMEOMSBNR-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.23
Rot. Bonds6

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

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine (PubChem CID 105031396) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine
PubChem CID105031396
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1cc(Cl)cc2c1OCC2)C(C)S(C)(=O)=O
InChIInChI=1S/C15H22ClNO3S/c1-4-17-14(10(2)21(3,18)19)9-12-8-13(16)7-11-5-6-20-15(11)12/h7-8,10,14,17H,4-6,9H2,1-3H3
InChIKeyVQZSFKMEOMSBNR-UHFFFAOYSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-2-amine
CID 113403546
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethoxy-N-ethylpentan-2-amine
CID 116717008
3-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 105031458
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
[1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-yl]hydrazine
CID 105332467
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566712
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-chlorofuran-2-yl)-N-ethylethanamine
CID 106692957
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethoxy-N,4-dimethylpentan-2-amine
CID 116721258
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-propylbutan-2-amine
CID 113403548
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methoxy-3-methylpentan-2-amine
CID 116758088
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-ethoxy-N-ethylpentan-2-amine
CID 105178381
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 114982869

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine (CID 105031396) is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine is CCNC(Cc1cc(Cl)cc2c1OCC2)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine?
The InChIKey is VQZSFKMEOMSBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-4-17-14(10(2)21(3,18)19)9-12-8-13(16)7-11-5-6-20-15(11)12/h7-8,10,14,17H,4-6,9H2,1-3H3.
What are the key properties of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine?
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine has a molecular weight of 331.87 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 105031396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).