N-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline

C18H22INO — CID 63453295

IUPACN-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NC(C)c1ccc(I)cc1
InChIInChI=1S/C18H22INO/c1-4-11-21-18-12-13(2)5-10-17(18)20-14(3)15-6-8-16(19)9-7-15/h5-10,12,14,20H,4,11H2,1-3H3
InChIKeySCPGDCRDGSJFBH-UHFFFAOYSA-N
MW395.28 g/mol
LogP5.56
Rot. Bonds6

About N-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline

N-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline (PubChem CID 63453295) has the molecular formula C18H22INO and a molecular weight of 395.28 g/mol. Its IUPAC name is N-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline.

Molecular Properties

Compound NameN-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline
PubChem CID63453295
Molecular FormulaC18H22INO
Molecular Weight395.28 g/mol
Exact Mass395.07
IUPAC NameN-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NC(C)c1ccc(I)cc1
InChIInChI=1S/C18H22INO/c1-4-11-21-18-12-13(2)5-10-17(18)20-14(3)15-6-8-16(19)9-7-15/h5-10,12,14,20H,4,11H2,1-3H3
InChIKeySCPGDCRDGSJFBH-UHFFFAOYSA-N
XLogP5.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.28
LogP ≤ 55.56
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-(5-ethylthiophen-2-yl)ethyl]-4-methyl-2-propoxyaniline
CID 63453205
2-methyl-N-(4-methyl-2-propoxyphenyl)propanamide
CID 61062170
2-chloro-N-[1-(4-iodophenyl)ethyl]-5-methylaniline
CID 107631198
N-[1-(4-chlorophenyl)ethyl]-2-propoxyaniline
CID 43682265
4-methyl-N-(2-phenylpropyl)-2-propoxyaniline
CID 63453079
4-methyl-N-(3-propan-2-ylcyclobutyl)-2-propoxyaniline
CID 103561671
N-(4-methyl-2-propoxyphenyl)methanesulfonamide
CID 61063067
N-(4-methyl-2-propoxyphenyl)propane-1-sulfonamide
CID 61063068
N-[1-(3,4-difluorophenyl)ethyl]-2-propoxyaniline
CID 43682271
N-[1-(4-iodophenyl)ethyl]-2-methoxyaniline
CID 43757793
2-ethoxy-N-(1-methoxypropan-2-yl)-4-methylaniline
CID 62535868
1-(4-methyl-2-propoxyphenyl)-3-(2-methylpropyl)urea
CID 47262023

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline?
The IUPAC name of N-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline (CID 63453295) is N-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline.
What is the SMILES notation for N-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline?
The canonical SMILES for N-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline is CCCOc1cc(C)ccc1NC(C)c1ccc(I)cc1.
What is the InChIKey of N-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline?
The InChIKey is SCPGDCRDGSJFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO/c1-4-11-21-18-12-13(2)5-10-17(18)20-14(3)15-6-8-16(19)9-7-15/h5-10,12,14,20H,4,11H2,1-3H3.
What are the key properties of N-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline?
N-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline has a molecular weight of 395.28 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-iodophenyl)ethyl]-4-methyl-2-propoxyaniline is sourced from PubChem (CID 63453295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).