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

C16H16INO — CID 66361533

IUPAC2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
SMILESCc1ccc2c(c1)CC(CNc1ccccc1I)O2
InChIInChI=1S/C16H16INO/c1-11-6-7-16-12(8-11)9-13(19-16)10-18-15-5-3-2-4-14(15)17/h2-8,13,18H,9-10H2,1H3
InChIKeyOHMFLCBGLRXVIS-UHFFFAOYSA-N
MW365.21 g/mol
LogP4.02
Rot. Bonds3

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

2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline (PubChem CID 66361533) has the molecular formula C16H16INO and a molecular weight of 365.21 g/mol. Its IUPAC name is 2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
PubChem CID66361533
Molecular FormulaC16H16INO
Molecular Weight365.21 g/mol
Exact Mass365.03
IUPAC Name2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
SMILESCc1ccc2c(c1)CC(CNc1ccccc1I)O2
InChIInChI=1S/C16H16INO/c1-11-6-7-16-12(8-11)9-13(19-16)10-18-15-5-3-2-4-14(15)17/h2-8,13,18H,9-10H2,1H3
InChIKeyOHMFLCBGLRXVIS-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66393539
2-[(2-iodophenoxy)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66360595
2-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66364284
4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 107611174
4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline
CID 107635356
3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 104828148
2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66362326
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-phenylethanamine
CID 66360372
3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66362870
N-[(2-ethylphenyl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 66360586
2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline
CID 82756944
3-ethyl-1-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-amine
CID 107462950

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
The IUPAC name of 2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline (CID 66361533) is 2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline.
What is the SMILES notation for 2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
The canonical SMILES for 2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline is Cc1ccc2c(c1)CC(CNc1ccccc1I)O2.
What is the InChIKey of 2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
The InChIKey is OHMFLCBGLRXVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO/c1-11-6-7-16-12(8-11)9-13(19-16)10-18-15-5-3-2-4-14(15)17/h2-8,13,18H,9-10H2,1H3.
What are the key properties of 2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline has a molecular weight of 365.21 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline is sourced from PubChem (CID 66361533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).