N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline

C17H19BrClNO — CID 66158975

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
SMILESCC(C)COc1cccc(NCc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C17H19BrClNO/c1-12(2)11-21-16-5-3-4-15(9-16)20-10-13-8-14(19)6-7-17(13)18/h3-9,12,20H,10-11H2,1-2H3
InChIKeyQDTZPOKAEWNCPE-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.75
Rot. Bonds6

About N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline

N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline (PubChem CID 66158975) 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-(2-methylpropoxy)aniline.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
PubChem CID66158975
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
SMILESCC(C)COc1cccc(NCc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C17H19BrClNO/c1-12(2)11-21-16-5-3-4-15(9-16)20-10-13-8-14(19)6-7-17(13)18/h3-9,12,20H,10-11H2,1-2H3
InChIKeyQDTZPOKAEWNCPE-UHFFFAOYSA-N
XLogP5.75
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 ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline
CID 66160759
N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 54800055
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 63449936
N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline
CID 115938141
4-methyl-2-[[3-(2-methylpropoxy)anilino]methyl]phenol
CID 63325074
N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
CID 66160837
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919
N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 115762008
N-[(2-bromophenyl)methyl]-3-ethoxyaniline
CID 54865434
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973
3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline
CID 114842274
N-[(2-bromo-5-chlorophenyl)methyl]-3,4-dimethylaniline
CID 66161237

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline (CID 66158975) is N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline is CC(C)COc1cccc(NCc2cc(Cl)ccc2Br)c1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline?
The InChIKey is QDTZPOKAEWNCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-12(2)11-21-16-5-3-4-15(9-16)20-10-13-8-14(19)6-7-17(13)18/h3-9,12,20H,10-11H2,1-2H3.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline?
N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline has a molecular weight of 368.70 g/mol, XLogP of 5.75, 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-(2-methylpropoxy)aniline is sourced from PubChem (CID 66158975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).