4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine

C11H12Cl3NO — CID 64663434

IUPAC4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCC1Oc2c(Cl)cc(Cl)c(Cl)c2C1NC
InChIInChI=1S/C11H12Cl3NO/c1-3-7-10(15-2)8-9(14)5(12)4-6(13)11(8)16-7/h4,7,10,15H,3H2,1-2H3
InChIKeySPOVGEMSURKAQM-UHFFFAOYSA-N
MW280.58 g/mol
LogP4.08
Rot. Bonds2

About 4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine

4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 64663434) has the molecular formula C11H12Cl3NO and a molecular weight of 280.58 g/mol. Its IUPAC name is 4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine
PubChem CID64663434
Molecular FormulaC11H12Cl3NO
Molecular Weight280.58 g/mol
Exact Mass279.00
IUPAC Name4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCC1Oc2c(Cl)cc(Cl)c(Cl)c2C1NC
InChIInChI=1S/C11H12Cl3NO/c1-3-7-10(15-2)8-9(14)5(12)4-6(13)11(8)16-7/h4,7,10,15H,3H2,1-2H3
InChIKeySPOVGEMSURKAQM-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5,7-dichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-2-amine
CID 36806
1-(4,5,7-Trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine--hydrogen chloride (1/1)
CID 36422
2-Benzofuranmethylamine, 2,3-dihydro-N-methyl-4,5,7-trichloro-, maleate (1:1)
CID 6434168
2-Benzofuranmethylamine, 2,3-dihydro-N-isopropyl-4,5,7-trichloro-, maleate (1:1)
CID 6434182
6,7-Dichloro-2,3-dihydro-1-benzofuran-3-amine hydrochloride
CID 50988686
(2,3,5-Trichloro-6-methoxyphenyl)methanamine;hydrochloride
CID 12761789
5,7-Dichloro-2,3-dihydro-1-benzofuran-3-amine hydrochloride
CID 71432685
N-(3,5-dichloro-2-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)amine
CID 2964102
6,7-Dichloro-2,3-dihydro-1-benzofuran-3-amine
CID 43512013
(4,5,7-Trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 36423
(2,3,5-Trichloro-6-methoxyphenyl)methanamine
CID 12761788
5,7-Dichloro-2,3-dihydro-1-benzofuran-3-amine
CID 16244322

Frequently Asked Questions

What is the IUPAC name of 4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of 4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine (CID 64663434) is 4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for 4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for 4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine is CCC1Oc2c(Cl)cc(Cl)c(Cl)c2C1NC.
What is the InChIKey of 4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is SPOVGEMSURKAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO/c1-3-7-10(15-2)8-9(14)5(12)4-6(13)11(8)16-7/h4,7,10,15H,3H2,1-2H3.
What are the key properties of 4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine?
4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 280.58 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trichloro-2-ethyl-N-methyl-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 64663434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).