3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline

C16H15Cl2NO — CID 66362870

IUPAC3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
SMILESCc1ccc2c(c1)CC(CNc1ccc(Cl)c(Cl)c1)O2
InChIInChI=1S/C16H15Cl2NO/c1-10-2-5-16-11(6-10)7-13(20-16)9-19-12-3-4-14(17)15(18)8-12/h2-6,8,13,19H,7,9H2,1H3
InChIKeyQVPJHWXSGMFPBO-UHFFFAOYSA-N
MW308.21 g/mol
LogP4.72
Rot. Bonds3

About 3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline

3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline (PubChem CID 66362870) has the molecular formula C16H15Cl2NO and a molecular weight of 308.21 g/mol. Its IUPAC name is 3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
PubChem CID66362870
Molecular FormulaC16H15Cl2NO
Molecular Weight308.21 g/mol
Exact Mass307.05
IUPAC Name3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
SMILESCc1ccc2c(c1)CC(CNc1ccc(Cl)c(Cl)c1)O2
InChIInChI=1S/C16H15Cl2NO/c1-10-2-5-16-11(6-10)7-13(20-16)9-19-12-3-4-14(17)15(18)8-12/h2-6,8,13,19H,7,9H2,1H3
InChIKeyQVPJHWXSGMFPBO-UHFFFAOYSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline (CID 66362870) is 3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline is Cc1ccc2c(c1)CC(CNc1ccc(Cl)c(Cl)c1)O2.
What is the InChIKey of 3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
The InChIKey is QVPJHWXSGMFPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO/c1-10-2-5-16-11(6-10)7-13(20-16)9-19-12-3-4-14(17)15(18)8-12/h2-6,8,13,19H,7,9H2,1H3.
What are the key properties of 3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline has a molecular weight of 308.21 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline is sourced from PubChem (CID 66362870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).