N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline

C18H20Cl3NO — CID 54797761

IUPACN-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline
SMILESCCC(C)c1ccccc1OCCNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H20Cl3NO/c1-3-12(2)13-6-4-5-7-18(13)23-9-8-22-17-11-15(20)14(19)10-16(17)21/h4-7,10-12,22H,3,8-9H2,1-2H3
InChIKeyJHQAFUQDHRNLFM-UHFFFAOYSA-N
MW372.72 g/mol
LogP6.65
Rot. Bonds7

About N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline

N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline (PubChem CID 54797761) has the molecular formula C18H20Cl3NO and a molecular weight of 372.72 g/mol. Its IUPAC name is N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline.

Molecular Properties

Compound NameN-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline
PubChem CID54797761
Molecular FormulaC18H20Cl3NO
Molecular Weight372.72 g/mol
Exact Mass371.06
IUPAC NameN-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline
SMILESCCC(C)c1ccccc1OCCNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H20Cl3NO/c1-3-12(2)13-6-4-5-7-18(13)23-9-8-22-17-11-15(20)14(19)10-16(17)21/h4-7,10-12,22H,3,8-9H2,1-2H3
InChIKeyJHQAFUQDHRNLFM-UHFFFAOYSA-N
XLogP6.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.72
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline
CID 54797877
N-[2-(2-butan-2-ylphenoxy)ethyl]-5-chloro-2-methylaniline
CID 54798469
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-ethoxyaniline
CID 54798092
N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline
CID 54797632
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline
CID 54801693
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4-dimethylaniline
CID 54796234
N-[3-(2-butan-2-ylphenoxy)propyl]butan-1-amine
CID 2923717
N-[3-[2-[(2R)-butan-2-yl]phenoxy]propyl]butan-1-amine
CID 2299738
2-(2-butan-2-ylphenoxy)-N-(2,4,5-trichlorophenyl)propanamide
CID 17129881
N-[3-(2-butan-2-ylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2923118
4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline
CID 54802814
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
CID 54799143

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline?
The IUPAC name of N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline (CID 54797761) is N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline.
What is the SMILES notation for N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline?
The canonical SMILES for N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline is CCC(C)c1ccccc1OCCNc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline?
The InChIKey is JHQAFUQDHRNLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl3NO/c1-3-12(2)13-6-4-5-7-18(13)23-9-8-22-17-11-15(20)14(19)10-16(17)21/h4-7,10-12,22H,3,8-9H2,1-2H3.
What are the key properties of N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline?
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline has a molecular weight of 372.72 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline is sourced from PubChem (CID 54797761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).