2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline

C12H17BrClNO — CID 112589304

IUPAC2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
SMILESCC(C)(C)OCCNc1cc(Cl)ccc1Br
InChIInChI=1S/C12H17BrClNO/c1-12(2,3)16-7-6-15-11-8-9(14)4-5-10(11)13/h4-5,8,15H,6-7H2,1-3H3
InChIKeyYIEQZYIIYJAKDD-UHFFFAOYSA-N
MW306.63 g/mol
LogP4.33
Rot. Bonds4

About 2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline

2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline (PubChem CID 112589304) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
PubChem CID112589304
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
SMILESCC(C)(C)OCCNc1cc(Cl)ccc1Br
InChIInChI=1S/C12H17BrClNO/c1-12(2,3)16-7-6-15-11-8-9(14)4-5-10(11)13/h4-5,8,15H,6-7H2,1-3H3
InChIKeyYIEQZYIIYJAKDD-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-chloro-N-(2-fluoroethyl)aniline
CID 81280084
2-bromo-5-chloro-N-[2-(3-methyl-1,2-oxazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butyl]aniline
CID 118099882
3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 62597642
2,5-dichloro-N-(2-methoxyethyl)aniline
CID 28568177
2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline
CID 81281116
2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline
CID 81280909
2-bromo-N-(2-methoxyethyl)-5-methylaniline
CID 82757107
2-bromo-5-iodo-N-(2-methoxyethyl)aniline
CID 126975654
2-bromo-5-fluoro-N-(2-methoxyethyl)aniline
CID 107635967
(2R)-1-(2-bromo-5-chloroanilino)propan-2-ol
CID 106932356
1-(2-bromo-5-chloroanilino)propan-2-ol
CID 81281043
methyl 3-(2-bromo-5-chloroanilino)-2-hydroxy-2-methylpropanoate
CID 104644795

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline (CID 112589304) is 2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline is CC(C)(C)OCCNc1cc(Cl)ccc1Br.
What is the InChIKey of 2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The InChIKey is YIEQZYIIYJAKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-12(2,3)16-7-6-15-11-8-9(14)4-5-10(11)13/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of 2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline has a molecular weight of 306.63 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline is sourced from PubChem (CID 112589304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).