1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine

C13H17ClIN — CID 103215395

IUPAC1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine
SMILESCNC(CC1CCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H17ClIN/c1-16-13(7-9-3-2-4-9)10-5-6-12(15)11(14)8-10/h5-6,8-9,13,16H,2-4,7H2,1H3
InChIKeyBDITYPZOVLYQPK-UHFFFAOYSA-N
MW349.64 g/mol
LogP4.40
Rot. Bonds4

About 1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine

1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine (PubChem CID 103215395) has the molecular formula C13H17ClIN and a molecular weight of 349.64 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine
PubChem CID103215395
Molecular FormulaC13H17ClIN
Molecular Weight349.64 g/mol
Exact Mass349.01
IUPAC Name1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine
SMILESCNC(CC1CCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H17ClIN/c1-16-13(7-9-3-2-4-9)10-5-6-12(15)11(14)8-10/h5-6,8-9,13,16H,2-4,7H2,1H3
InChIKeyBDITYPZOVLYQPK-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.64
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-iodophenyl)-2-cyclopropyl-N-methylethanamine
CID 103215428
2-cyclobutyl-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 81491759
1-(3-chloro-4-methylphenyl)-2-cyclohexyl-N-methylethanamine
CID 115842241
1-(3-chloro-4-iodophenyl)-2-cyclobutylethanol
CID 103216838
2-cyclobutyl-1-(2,3-dihydro-1H-inden-5-yl)-N-methylethanamine
CID 115863683
[1-(3-chloro-4-methylphenyl)-2-cyclobutylethyl]hydrazine
CID 105310083
1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine
CID 103214490
2-cyclobutyl-1-(3,4-diethoxyphenyl)-N-methylethanamine
CID 115863730
N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine
CID 103216098
2-cyclobutyl-1-(2-iodophenyl)-N-methylethanamine
CID 115863462
1-(4-cyclobutylphenyl)-2-cyclopentyl-N-methylethanamine
CID 105045068
2-cycloheptyl-N-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 114457518

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine (CID 103215395) is 1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine is CNC(CC1CCC1)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine?
The InChIKey is BDITYPZOVLYQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClIN/c1-16-13(7-9-3-2-4-9)10-5-6-12(15)11(14)8-10/h5-6,8-9,13,16H,2-4,7H2,1H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine?
1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine has a molecular weight of 349.64 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine is sourced from PubChem (CID 103215395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).