N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline

C17H19BrClNO — CID 66160759

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline
SMILESCCC(C)Oc1cccc(NCc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C17H19BrClNO/c1-3-12(2)21-16-6-4-5-15(10-16)20-11-13-9-14(19)7-8-17(13)18/h4-10,12,20H,3,11H2,1-2H3
InChIKeyDFOBXMJUMAOKLB-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.89
Rot. Bonds6

About N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline

N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline (PubChem CID 66160759) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline
PubChem CID66160759
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline
SMILESCCC(C)Oc1cccc(NCc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C17H19BrClNO/c1-3-12(2)21-16-6-4-5-15(10-16)20-11-13-9-14(19)7-8-17(13)18/h4-10,12,20H,3,11H2,1-2H3
InChIKeyDFOBXMJUMAOKLB-UHFFFAOYSA-N
XLogP5.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline
CID 114842274
N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 66158975
3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline
CID 54802725
3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline
CID 63478157
N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline
CID 63477988
2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol
CID 115951671
4-[(3-butan-2-yloxyanilino)methyl]-2-chlorophenol
CID 62325034
3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline
CID 63476598
N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
CID 66160837
2-(3-butan-2-yloxyanilino)ethanol
CID 62328235
2-(3-butan-2-yloxyanilino)acetic acid
CID 62328764
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline (CID 66160759) is N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline is CCC(C)Oc1cccc(NCc2cc(Cl)ccc2Br)c1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline?
The InChIKey is DFOBXMJUMAOKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-3-12(2)21-16-6-4-5-15(10-16)20-11-13-9-14(19)7-8-17(13)18/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline?
N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline has a molecular weight of 368.70 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline is sourced from PubChem (CID 66160759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).