N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline

C18H20INO — CID 43785264

IUPACN-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline
SMILESCCC(Nc1ccc(I)cc1C)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H20INO/c1-3-16(20-17-6-5-15(19)10-12(17)2)13-4-7-18-14(11-13)8-9-21-18/h4-7,10-11,16,20H,3,8-9H2,1-2H3
InChIKeyIHBNSBRIDKAHRU-UHFFFAOYSA-N
MW393.27 g/mol
LogP5.10
Rot. Bonds4

About N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline

N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline (PubChem CID 43785264) has the molecular formula C18H20INO and a molecular weight of 393.27 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline
PubChem CID43785264
Molecular FormulaC18H20INO
Molecular Weight393.27 g/mol
Exact Mass393.06
IUPAC NameN-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline
SMILESCCC(Nc1ccc(I)cc1C)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H20INO/c1-3-16(20-17-6-5-15(19)10-12(17)2)13-4-7-18-14(11-13)8-9-21-18/h4-7,10-11,16,20H,3,8-9H2,1-2H3
InChIKeyIHBNSBRIDKAHRU-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.27
LogP ≤ 55.10
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-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-fluoro-2-iodoaniline
CID 79759306
5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline
CID 43787901
2-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]aniline
CID 43762666
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pentan-3-amine
CID 43756597
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-iodo-2-methylaniline
CID 43804363
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylpropan-1-amine
CID 43756451
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylbutan-1-amine
CID 62693058
4-chloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylaniline
CID 43766595
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-ethoxyethyl)propan-1-amine
CID 43778443
N-(2-cyclohexylethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 63450791
N-[1-(4-ethylphenyl)propyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732589
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2,3-dimethylbutan-1-amine
CID 64568486

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline?
The IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline (CID 43785264) is N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline.
What is the SMILES notation for N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline?
The canonical SMILES for N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline is CCC(Nc1ccc(I)cc1C)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline?
The InChIKey is IHBNSBRIDKAHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO/c1-3-16(20-17-6-5-15(19)10-12(17)2)13-4-7-18-14(11-13)8-9-21-18/h4-7,10-11,16,20H,3,8-9H2,1-2H3.
What are the key properties of N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline?
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline has a molecular weight of 393.27 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline is sourced from PubChem (CID 43785264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).