(3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine

C12H15ClINO — CID 103215273

IUPAC(3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine
SMILESNC(c1ccc(I)c(Cl)c1)C1CCOCC1
InChIInChI=1S/C12H15ClINO/c13-10-7-9(1-2-11(10)14)12(15)8-3-5-16-6-4-8/h1-2,7-8,12H,3-6,15H2
InChIKeyWPIDVYQFLFNESR-UHFFFAOYSA-N
MW351.62 g/mol
LogP3.37
Rot. Bonds2

About (3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine

(3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine (PubChem CID 103215273) has the molecular formula C12H15ClINO and a molecular weight of 351.62 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine
PubChem CID103215273
Molecular FormulaC12H15ClINO
Molecular Weight351.62 g/mol
Exact Mass350.99
IUPAC Name(3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine
SMILESNC(c1ccc(I)c(Cl)c1)C1CCOCC1
InChIInChI=1S/C12H15ClINO/c13-10-7-9(1-2-11(10)14)12(15)8-3-5-16-6-4-8/h1-2,7-8,12H,3-6,15H2
InChIKeyWPIDVYQFLFNESR-UHFFFAOYSA-N
XLogP3.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 53.37
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

(3,4-dichlorophenyl)-(oxan-4-yl)methanamine
CID 62906187
(R)-(3-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine
CID 131491152
(S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine
CID 131292483
(3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 103215917
(3,4-dichlorophenyl)-(oxolan-3-yl)methanamine
CID 61273204
(R)-(3-iodophenyl)-(oxan-4-yl)methanamine
CID 131503127
(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239392
(R)-(3,5-dichlorophenyl)-(oxan-4-yl)methanamine
CID 131424758
(S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine
CID 94891825
(R)-naphthalen-2-yl(oxan-4-yl)methanamine
CID 171246771
(R)-naphthalen-2-yl(oxan-4-yl)methanamine;hydrochloride
CID 171246772
(3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine
CID 61270663

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine (CID 103215273) is (3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine is NC(c1ccc(I)c(Cl)c1)C1CCOCC1.
What is the InChIKey of (3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine?
The InChIKey is WPIDVYQFLFNESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClINO/c13-10-7-9(1-2-11(10)14)12(15)8-3-5-16-6-4-8/h1-2,7-8,12H,3-6,15H2.
What are the key properties of (3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine?
(3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine has a molecular weight of 351.62 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 103215273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).