N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline

C20H17BrClNO — CID 126187569

IUPACN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline
SMILESClc1ccccc1NCc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C20H17BrClNO/c21-17-10-11-20(24-14-15-6-2-1-3-7-15)16(12-17)13-23-19-9-5-4-8-18(19)22/h1-12,23H,13-14H2
InChIKeyATGXLXMLLKGFIL-UHFFFAOYSA-N
MW402.72 g/mol
LogP6.29
Rot. Bonds6

About N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline (PubChem CID 126187569) has the molecular formula C20H17BrClNO and a molecular weight of 402.72 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline
PubChem CID126187569
Molecular FormulaC20H17BrClNO
Molecular Weight402.72 g/mol
Exact Mass401.02
IUPAC NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline
SMILESClc1ccccc1NCc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C20H17BrClNO/c21-17-10-11-20(24-14-15-6-2-1-3-7-15)16(12-17)13-23-19-9-5-4-8-18(19)22/h1-12,23H,13-14H2
InChIKeyATGXLXMLLKGFIL-UHFFFAOYSA-N
XLogP6.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.72
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
CID 126184009
3-N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridine-2,3-diamine
CID 11668110
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
N-[[2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methyl]aniline
CID 126116599
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 4720524
N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline
CID 126127109
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
CID 126212525
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331537
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-methylimidazol-2-amine
CID 140977223
2-chloro-N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126190527

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline?
The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline (CID 126187569) is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline.
What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline?
The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline is Clc1ccccc1NCc1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline?
The InChIKey is ATGXLXMLLKGFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClNO/c21-17-10-11-20(24-14-15-6-2-1-3-7-15)16(12-17)13-23-19-9-5-4-8-18(19)22/h1-12,23H,13-14H2.
What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline?
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline has a molecular weight of 402.72 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline is sourced from PubChem (CID 126187569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).