4-(2-chloroethyl)-N-(2-ethylbutyl)aniline

C14H22ClN — CID 82923891

IUPAC4-(2-chloroethyl)-N-(2-ethylbutyl)aniline
SMILESCCC(CC)CNc1ccc(CCCl)cc1
InChIInChI=1S/C14H22ClN/c1-3-12(4-2)11-16-14-7-5-13(6-8-14)9-10-15/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyAQZWCHSUPUCGIR-UHFFFAOYSA-N
MW239.79 g/mol
LogP4.32
Rot. Bonds7

About 4-(2-chloroethyl)-N-(2-ethylbutyl)aniline

4-(2-chloroethyl)-N-(2-ethylbutyl)aniline (PubChem CID 82923891) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(2-ethylbutyl)aniline.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(2-ethylbutyl)aniline
PubChem CID82923891
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name4-(2-chloroethyl)-N-(2-ethylbutyl)aniline
SMILESCCC(CC)CNc1ccc(CCCl)cc1
InChIInChI=1S/C14H22ClN/c1-3-12(4-2)11-16-14-7-5-13(6-8-14)9-10-15/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyAQZWCHSUPUCGIR-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethyl)-N-(2-methylbutyl)aniline
CID 65024050
4-(chloromethyl)-N-(2-ethylhexyl)aniline
CID 65026136
4-(2-chloroethyl)-N-pentylaniline
CID 65023933
N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 112721076
N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 107913689
4-(2-chloroethyl)-N-(2-ethoxyethyl)aniline
CID 65024049
2-ethyl-N-methyl-N'-[4-(2-methylpropyl)phenyl]propane-1,3-diamine
CID 115254758
2-[(4-chloroanilino)methyl]butan-1-ol
CID 15086649
1-chloro-3-(4-heptylanilino)propan-2-ol
CID 168640950
[4-(2-ethylbutylamino)phenyl]urea
CID 43744912
2-[4-(2-methylbutylamino)phenyl]ethanol
CID 61238762
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-(2-ethylbutyl)aniline?
The IUPAC name of 4-(2-chloroethyl)-N-(2-ethylbutyl)aniline (CID 82923891) is 4-(2-chloroethyl)-N-(2-ethylbutyl)aniline.
What is the SMILES notation for 4-(2-chloroethyl)-N-(2-ethylbutyl)aniline?
The canonical SMILES for 4-(2-chloroethyl)-N-(2-ethylbutyl)aniline is CCC(CC)CNc1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-(2-ethylbutyl)aniline?
The InChIKey is AQZWCHSUPUCGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-3-12(4-2)11-16-14-7-5-13(6-8-14)9-10-15/h5-8,12,16H,3-4,9-11H2,1-2H3.
What are the key properties of 4-(2-chloroethyl)-N-(2-ethylbutyl)aniline?
4-(2-chloroethyl)-N-(2-ethylbutyl)aniline has a molecular weight of 239.79 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(2-ethylbutyl)aniline is sourced from PubChem (CID 82923891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).