4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline

C18H22INO — CID 43717037

IUPAC4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
SMILESCc1cc(I)ccc1NC(C)c1ccc(OC(C)C)cc1
InChIInChI=1S/C18H22INO/c1-12(2)21-17-8-5-15(6-9-17)14(4)20-18-10-7-16(19)11-13(18)3/h5-12,14,20H,1-4H3
InChIKeyBDNIVXWIPXIFKM-UHFFFAOYSA-N
MW395.28 g/mol
LogP5.56
Rot. Bonds5

About 4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline

4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline (PubChem CID 43717037) has the molecular formula C18H22INO and a molecular weight of 395.28 g/mol. Its IUPAC name is 4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
PubChem CID43717037
Molecular FormulaC18H22INO
Molecular Weight395.28 g/mol
Exact Mass395.07
IUPAC Name4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
SMILESCc1cc(I)ccc1NC(C)c1ccc(OC(C)C)cc1
InChIInChI=1S/C18H22INO/c1-12(2)21-17-8-5-15(6-9-17)14(4)20-18-10-7-16(19)11-13(18)3/h5-12,14,20H,1-4H3
InChIKeyBDNIVXWIPXIFKM-UHFFFAOYSA-N
XLogP5.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

5-fluoro-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43097181
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline
CID 43785212
4-iodo-2-methyl-N-(1-thiophen-3-ylethyl)aniline
CID 62091392
1-N-[1-(4-iodophenyl)ethyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 43779637
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-iodo-2-methylaniline
CID 83069132
2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 82745570
4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-methylaniline
CID 43192054
2,5-dibromo-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43736715
2-chloro-4-iodo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43788776
N-(1-ethoxypropan-2-yl)-4-iodo-2-methylaniline
CID 115929993
N-[1-(2,6-difluorophenyl)ethyl]-4-iodo-2-methylaniline
CID 43717020
2-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-propan-2-yloxyaniline
CID 60935222

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The IUPAC name of 4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline (CID 43717037) is 4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline.
What is the SMILES notation for 4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The canonical SMILES for 4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline is Cc1cc(I)ccc1NC(C)c1ccc(OC(C)C)cc1.
What is the InChIKey of 4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The InChIKey is BDNIVXWIPXIFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO/c1-12(2)21-17-8-5-15(6-9-17)14(4)20-18-10-7-16(19)11-13(18)3/h5-12,14,20H,1-4H3.
What are the key properties of 4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline has a molecular weight of 395.28 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline is sourced from PubChem (CID 43717037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).