N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline

C18H20INO — CID 64508368

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NCc2cccc3c2OC(C)(C)C3)cc1I
InChIInChI=1S/C18H20INO/c1-12-7-8-15(9-16(12)19)20-11-14-6-4-5-13-10-18(2,3)21-17(13)14/h4-9,20H,10-11H2,1-3H3
InChIKeyFQXDZKMZYYOTGK-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.93
Rot. Bonds3

About N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline (PubChem CID 64508368) has the molecular formula C18H20INO and a molecular weight of 393.27 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline
PubChem CID64508368
Molecular FormulaC18H20INO
Molecular Weight393.27 g/mol
Exact Mass393.06
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NCc2cccc3c2OC(C)(C)C3)cc1I
InChIInChI=1S/C18H20INO/c1-12-7-8-15(9-16(12)19)20-11-14-6-4-5-13-10-18(2,3)21-17(13)14/h4-9,20H,10-11H2,1-3H3
InChIKeyFQXDZKMZYYOTGK-UHFFFAOYSA-N
XLogP4.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.93
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

5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylphenol
CID 107700263
4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline
CID 64509027
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-4-methylaniline
CID 64509256
3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline
CID 107582306
7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 75518165
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-6-fluoropyridin-2-amine
CID 116519991
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-methylethanamine
CID 64865974
N-[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 64865805
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thiadiazol-5-amine
CID 107234323
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]pyrazin-2-amine
CID 126782877
3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43784979

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline (CID 64508368) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline is Cc1ccc(NCc2cccc3c2OC(C)(C)C3)cc1I.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline?
The InChIKey is FQXDZKMZYYOTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO/c1-12-7-8-15(9-16(12)19)20-11-14-6-4-5-13-10-18(2,3)21-17(13)14/h4-9,20H,10-11H2,1-3H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline has a molecular weight of 393.27 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline is sourced from PubChem (CID 64508368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).