4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline

C12H17IN2O — CID 102739775

IUPAC4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline
SMILESCN(CCOc1ccc(N)cc1I)C1CC1
InChIInChI=1S/C12H17IN2O/c1-15(10-3-4-10)6-7-16-12-5-2-9(14)8-11(12)13/h2,5,8,10H,3-4,6-7,14H2,1H3
InChIKeyQCQHTTWFHMSOTJ-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.35
Rot. Bonds5

About 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline

4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline (PubChem CID 102739775) has the molecular formula C12H17IN2O and a molecular weight of 332.19 g/mol. Its IUPAC name is 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline.

Molecular Properties

Compound Name4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline
PubChem CID102739775
Molecular FormulaC12H17IN2O
Molecular Weight332.19 g/mol
Exact Mass332.04
IUPAC Name4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline
SMILESCN(CCOc1ccc(N)cc1I)C1CC1
InChIInChI=1S/C12H17IN2O/c1-15(10-3-4-10)6-7-16-12-5-2-9(14)8-11(12)13/h2,5,8,10H,3-4,6-7,14H2,1H3
InChIKeyQCQHTTWFHMSOTJ-UHFFFAOYSA-N
XLogP2.35
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[cyclopropyl(methyl)amino]ethoxy]-5-fluoroaniline
CID 102739824
3-iodo-4-octoxyaniline
CID 66093383
4-(3,3-dimethylbutoxy)-3-iodoaniline
CID 66233111
2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-propoxyaniline
CID 102739820
N-[2-[2-(aminomethyl)-4-methylphenoxy]ethyl]-N-methylcyclopropanamine
CID 114016709
N-[2-[2-(aminomethyl)-4-fluorophenoxy]ethyl]-N-methylcyclopropanamine
CID 102739688
4-(cycloheptylmethoxy)-3-iodoaniline
CID 114248007
N-[2-(4-aminophenoxy)ethyl]-N-methylcyclooctanamine
CID 89350544
N-[2-(3,6-dichloropyridazin-4-yl)oxyethyl]-N-methylcyclopropanamine
CID 102740004
4-N-[2-(2,4-dichlorophenoxy)ethyl]-4-N-methylcyclohexane-1,4-diamine
CID 79121912
5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127
2-[2-[cyclopropyl(methyl)amino]ethoxy]-4-ethoxy-5-fluoroaniline
CID 102739879

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline?
The IUPAC name of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline (CID 102739775) is 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline.
What is the SMILES notation for 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline?
The canonical SMILES for 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline is CN(CCOc1ccc(N)cc1I)C1CC1.
What is the InChIKey of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline?
The InChIKey is QCQHTTWFHMSOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O/c1-15(10-3-4-10)6-7-16-12-5-2-9(14)8-11(12)13/h2,5,8,10H,3-4,6-7,14H2,1H3.
What are the key properties of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline?
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline has a molecular weight of 332.19 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline is sourced from PubChem (CID 102739775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).