4-(chloromethyl)-N-(2-ethylhexyl)aniline

C15H24ClN — CID 65026136

IUPAC4-(chloromethyl)-N-(2-ethylhexyl)aniline
SMILESCCCCC(CC)CNc1ccc(CCl)cc1
InChIInChI=1S/C15H24ClN/c1-3-5-6-13(4-2)12-17-15-9-7-14(11-16)8-10-15/h7-10,13,17H,3-6,11-12H2,1-2H3
InChIKeyYRUJURBGLVDSIA-UHFFFAOYSA-N
MW253.82 g/mol
LogP5.05
Rot. Bonds8

About 4-(chloromethyl)-N-(2-ethylhexyl)aniline

4-(chloromethyl)-N-(2-ethylhexyl)aniline (PubChem CID 65026136) has the molecular formula C15H24ClN and a molecular weight of 253.82 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(2-ethylhexyl)aniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-(2-ethylhexyl)aniline
PubChem CID65026136
Molecular FormulaC15H24ClN
Molecular Weight253.82 g/mol
Exact Mass253.16
IUPAC Name4-(chloromethyl)-N-(2-ethylhexyl)aniline
SMILESCCCCC(CC)CNc1ccc(CCl)cc1
InChIInChI=1S/C15H24ClN/c1-3-5-6-13(4-2)12-17-15-9-7-14(11-16)8-10-15/h7-10,13,17H,3-6,11-12H2,1-2H3
InChIKeyYRUJURBGLVDSIA-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.82
LogP ≤ 55.05
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

N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine
CID 3049393
4-(2-chloroethyl)-N-(2-ethylbutyl)aniline
CID 82923891
4-N-(2-ethylhexyl)-2-methylbenzene-1,4-diamine
CID 107819815
N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide
CID 3049392
4-(chloromethyl)-N-hexylaniline
CID 65025803
4-(2-ethyldodecylamino)benzoic acid
CID 23457812
3,4-diethoxy-N-(2-ethylhexyl)aniline
CID 63489493
N-(2-ethylpentyl)-4-fluoroaniline
CID 102338338
3-N-(2-ethylhexyl)benzene-1,3-diamine
CID 107819836
N-(2-ethylhexyl)-2,3-difluoroaniline
CID 63490651
N-(2-ethylhexyl)-6-nitropyridin-3-amine
CID 103614336
2-N-ethyl-4-N-(2-ethylhexyl)pyridine-2,4-diamine
CID 107819048

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(2-ethylhexyl)aniline?
The IUPAC name of 4-(chloromethyl)-N-(2-ethylhexyl)aniline (CID 65026136) is 4-(chloromethyl)-N-(2-ethylhexyl)aniline.
What is the SMILES notation for 4-(chloromethyl)-N-(2-ethylhexyl)aniline?
The canonical SMILES for 4-(chloromethyl)-N-(2-ethylhexyl)aniline is CCCCC(CC)CNc1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-(2-ethylhexyl)aniline?
The InChIKey is YRUJURBGLVDSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN/c1-3-5-6-13(4-2)12-17-15-9-7-14(11-16)8-10-15/h7-10,13,17H,3-6,11-12H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-(2-ethylhexyl)aniline?
4-(chloromethyl)-N-(2-ethylhexyl)aniline has a molecular weight of 253.82 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(2-ethylhexyl)aniline is sourced from PubChem (CID 65026136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).