N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline

C17H19BrFNO — CID 63449936

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline
SMILESCC(C)COc1cccc(NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C17H19BrFNO/c1-12(2)11-21-15-5-3-4-14(9-15)20-10-13-6-7-17(19)16(18)8-13/h3-9,12,20H,10-11H2,1-2H3
InChIKeyYCQQKGGUGRUOLD-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.24
Rot. Bonds6

About N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline

N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline (PubChem CID 63449936) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline
PubChem CID63449936
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline
SMILESCC(C)COc1cccc(NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C17H19BrFNO/c1-12(2)11-21-15-5-3-4-14(9-15)20-10-13-6-7-17(19)16(18)8-13/h3-9,12,20H,10-11H2,1-2H3
InChIKeyYCQQKGGUGRUOLD-UHFFFAOYSA-N
XLogP5.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 54800055
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919
N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 66158975
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
N-[[4-(2-methylpropoxy)phenyl]methyl]-3-propan-2-yloxyaniline
CID 54802906
N-[(3-bromo-4-fluorophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672204
N-[[4-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801275
N-butyl-3-(2-methylpropoxy)aniline
CID 54800101
1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376523
N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline
CID 115938141
3-(2-methylpropoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103720531
N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800545

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline (CID 63449936) is N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline is CC(C)COc1cccc(NCc2ccc(F)c(Br)c2)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline?
The InChIKey is YCQQKGGUGRUOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-12(2)11-21-15-5-3-4-14(9-15)20-10-13-6-7-17(19)16(18)8-13/h3-9,12,20H,10-11H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline?
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline has a molecular weight of 352.25 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline is sourced from PubChem (CID 63449936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).