3-iodo-N-[1-(oxan-4-yl)ethyl]aniline

C13H18INO — CID 115928305

IUPAC3-iodo-N-[1-(oxan-4-yl)ethyl]aniline
SMILESCC(Nc1cccc(I)c1)C1CCOCC1
InChIInChI=1S/C13H18INO/c1-10(11-5-7-16-8-6-11)15-13-4-2-3-12(14)9-13/h2-4,9-11,15H,5-8H2,1H3
InChIKeyXASAUJRYTCNLFG-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.52
Rot. Bonds3

About 3-iodo-N-[1-(oxan-4-yl)ethyl]aniline

3-iodo-N-[1-(oxan-4-yl)ethyl]aniline (PubChem CID 115928305) has the molecular formula C13H18INO and a molecular weight of 331.20 g/mol. Its IUPAC name is 3-iodo-N-[1-(oxan-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-iodo-N-[1-(oxan-4-yl)ethyl]aniline
PubChem CID115928305
Molecular FormulaC13H18INO
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC Name3-iodo-N-[1-(oxan-4-yl)ethyl]aniline
SMILESCC(Nc1cccc(I)c1)C1CCOCC1
InChIInChI=1S/C13H18INO/c1-10(11-5-7-16-8-6-11)15-13-4-2-3-12(14)9-13/h2-4,9-11,15H,5-8H2,1H3
InChIKeyXASAUJRYTCNLFG-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.52
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-morpholin-4-yl-N-[1-(oxan-4-yl)ethyl]aniline
CID 75497897
4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine
CID 114115072
2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine
CID 103768427
1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 115855997
N-[3-[1-(oxolan-3-yl)ethylamino]phenyl]propanamide
CID 115917600
1-[[3-[1-(oxan-4-yl)ethylamino]phenyl]methyl]piperidine-4-carboxamide
CID 86782658
2-amino-5-[1-(oxan-4-yl)ethylamino]benzamide
CID 114115332
N-(1-cyclopropylethyl)-3-methoxyaniline
CID 43196364
N-(1-cyclohexylethyl)-3-methylaniline
CID 43755613
(R)-(3-iodophenyl)-(oxan-4-yl)methanamine
CID 131503127
2-methyl-N-[1-(oxan-4-yl)ethyl]aniline
CID 115916403
N-(1-cyclopropylethyl)-3-ethylaniline
CID 43196050

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[1-(oxan-4-yl)ethyl]aniline?
The IUPAC name of 3-iodo-N-[1-(oxan-4-yl)ethyl]aniline (CID 115928305) is 3-iodo-N-[1-(oxan-4-yl)ethyl]aniline.
What is the SMILES notation for 3-iodo-N-[1-(oxan-4-yl)ethyl]aniline?
The canonical SMILES for 3-iodo-N-[1-(oxan-4-yl)ethyl]aniline is CC(Nc1cccc(I)c1)C1CCOCC1.
What is the InChIKey of 3-iodo-N-[1-(oxan-4-yl)ethyl]aniline?
The InChIKey is XASAUJRYTCNLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO/c1-10(11-5-7-16-8-6-11)15-13-4-2-3-12(14)9-13/h2-4,9-11,15H,5-8H2,1H3.
What are the key properties of 3-iodo-N-[1-(oxan-4-yl)ethyl]aniline?
3-iodo-N-[1-(oxan-4-yl)ethyl]aniline has a molecular weight of 331.20 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[1-(oxan-4-yl)ethyl]aniline is sourced from PubChem (CID 115928305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).