2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline

C12H17BrClNO — CID 81263648

IUPAC2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline
SMILESCOCC(Nc1ccc(Cl)cc1Br)C(C)C
InChIInChI=1S/C12H17BrClNO/c1-8(2)12(7-16-3)15-11-5-4-9(14)6-10(11)13/h4-6,8,12,15H,7H2,1-3H3
InChIKeyDWNQKLVFVSQATF-UHFFFAOYSA-N
MW306.63 g/mol
LogP4.19
Rot. Bonds5

About 2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline

2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline (PubChem CID 81263648) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline
PubChem CID81263648
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline
SMILESCOCC(Nc1ccc(Cl)cc1Br)C(C)C
InChIInChI=1S/C12H17BrClNO/c1-8(2)12(7-16-3)15-11-5-4-9(14)6-10(11)13/h4-6,8,12,15H,7H2,1-3H3
InChIKeyDWNQKLVFVSQATF-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline?
The IUPAC name of 2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline (CID 81263648) is 2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline?
The canonical SMILES for 2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline is COCC(Nc1ccc(Cl)cc1Br)C(C)C.
What is the InChIKey of 2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline?
The InChIKey is DWNQKLVFVSQATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-8(2)12(7-16-3)15-11-5-4-9(14)6-10(11)13/h4-6,8,12,15H,7H2,1-3H3.
What are the key properties of 2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline?
2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline has a molecular weight of 306.63 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-(1-methoxy-3-methylbutan-2-yl)aniline is sourced from PubChem (CID 81263648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).