2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline

C13H17ClINO — CID 114266795

IUPAC2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline
SMILESCCC(Nc1ccc(I)cc1Cl)C1CCOC1
InChIInChI=1S/C13H17ClINO/c1-2-12(9-5-6-17-8-9)16-13-4-3-10(15)7-11(13)14/h3-4,7,9,12,16H,2,5-6,8H2,1H3
InChIKeySUOMJGZRENCOEB-UHFFFAOYSA-N
MW365.64 g/mol
LogP4.17
Rot. Bonds4

About 2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline

2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline (PubChem CID 114266795) has the molecular formula C13H17ClINO and a molecular weight of 365.64 g/mol. Its IUPAC name is 2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline.

Molecular Properties

Compound Name2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline
PubChem CID114266795
Molecular FormulaC13H17ClINO
Molecular Weight365.64 g/mol
Exact Mass365.00
IUPAC Name2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline
SMILESCCC(Nc1ccc(I)cc1Cl)C1CCOC1
InChIInChI=1S/C13H17ClINO/c1-2-12(9-5-6-17-8-9)16-13-4-3-10(15)7-11(13)14/h3-4,7,9,12,16H,2,5-6,8H2,1H3
InChIKeySUOMJGZRENCOEB-UHFFFAOYSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.64
LogP ≤ 54.17
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

N-[1-(oxolan-3-yl)propyl]aniline
CID 115729358
N-ethyl-2-(4-iodophenyl)-1-(oxolan-3-yl)ethanamine
CID 65478793
4-methyl-N-[1-(oxolan-3-yl)propyl]pyridin-3-amine
CID 115922202
2-(3,4-dichlorophenyl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 63045973
3-bromo-N-[1-(oxolan-3-yl)propyl]aniline
CID 115916687
2-(3-chlorophenyl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 62503594
2-(2-chloro-6-fluorophenyl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 61276626
2-(3,4-dichlorophenyl)sulfanyl-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 104755861
[2-(2,4-dichlorophenyl)-1-(oxolan-3-yl)ethyl]hydrazine
CID 105200094
2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline
CID 79007429
2-chloro-N-[1-(2,4-dichlorophenyl)propyl]-4-iodoaniline
CID 63445541
tert-butyl N-[[2-[1-(oxolan-3-yl)propylamino]phenyl]methyl]carbamate
CID 114266808

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline?
The IUPAC name of 2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline (CID 114266795) is 2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline.
What is the SMILES notation for 2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline?
The canonical SMILES for 2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline is CCC(Nc1ccc(I)cc1Cl)C1CCOC1.
What is the InChIKey of 2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline?
The InChIKey is SUOMJGZRENCOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClINO/c1-2-12(9-5-6-17-8-9)16-13-4-3-10(15)7-11(13)14/h3-4,7,9,12,16H,2,5-6,8H2,1H3.
What are the key properties of 2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline?
2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline has a molecular weight of 365.64 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline is sourced from PubChem (CID 114266795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).