N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline

C17H19BrINO — CID 43785187

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline
SMILESCCCOc1ccc(Br)cc1CNc1ccc(I)cc1C
InChIInChI=1S/C17H19BrINO/c1-3-8-21-17-7-4-14(18)10-13(17)11-20-16-6-5-15(19)9-12(16)2/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyOILIAKUKWJYZEQ-UHFFFAOYSA-N
MW460.15 g/mol
LogP5.76
Rot. Bonds6

About N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline

N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline (PubChem CID 43785187) has the molecular formula C17H19BrINO and a molecular weight of 460.15 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline
PubChem CID43785187
Molecular FormulaC17H19BrINO
Molecular Weight460.15 g/mol
Exact Mass458.97
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline
SMILESCCCOc1ccc(Br)cc1CNc1ccc(I)cc1C
InChIInChI=1S/C17H19BrINO/c1-3-8-21-17-7-4-14(18)10-13(17)11-20-16-6-5-15(19)9-12(16)2/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyOILIAKUKWJYZEQ-UHFFFAOYSA-N
XLogP5.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.15
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylaniline
CID 43766070
4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline
CID 43759707
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylaniline
CID 43765740
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline
CID 107632583
N-[(5-bromo-2-propoxyphenyl)methyl]-2-chloro-6-methylaniline
CID 66253441
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid
CID 17059589
N-[(5-bromo-2-propoxyphenyl)methyl]-2,6-dichloroaniline
CID 65468190
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[(5-bromo-2-propoxyphenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 43768809
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline
CID 107597890
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylpentan-3-amine
CID 63453722

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline (CID 43785187) is N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline is CCCOc1ccc(Br)cc1CNc1ccc(I)cc1C.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline?
The InChIKey is OILIAKUKWJYZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrINO/c1-3-8-21-17-7-4-14(18)10-13(17)11-20-16-6-5-15(19)9-12(16)2/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline?
N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline has a molecular weight of 460.15 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline is sourced from PubChem (CID 43785187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).