N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline

C14H13BrClNO — CID 66160837

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(Cl)ccc2Br)cc1
InChIInChI=1S/C14H13BrClNO/c1-18-13-5-3-12(4-6-13)17-9-10-8-11(16)2-7-14(10)15/h2-8,17H,9H2,1H3
InChIKeyIDDOYTRICXLRBT-UHFFFAOYSA-N
MW326.62 g/mol
LogP4.72
Rot. Bonds4

About N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline

N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline (PubChem CID 66160837) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
PubChem CID66160837
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(Cl)ccc2Br)cc1
InChIInChI=1S/C14H13BrClNO/c1-18-13-5-3-12(4-6-13)17-9-10-8-11(16)2-7-14(10)15/h2-8,17H,9H2,1H3
InChIKeyIDDOYTRICXLRBT-UHFFFAOYSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66160642
N-[(2-bromo-5-chlorophenyl)methyl]-2-chloro-5-methoxyaniline
CID 66160167
N-[(2-bromo-5-methoxyphenyl)methyl]-4-chloro-3-fluoroaniline
CID 65324117
N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline
CID 65324147
6-bromo-N-[(2-bromo-5-chlorophenyl)methyl]naphthalen-2-amine
CID 81265976
N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline
CID 65323910
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 65324051
N-[(2-bromo-5-chlorophenyl)methyl]-3,4-dimethylaniline
CID 66161237
N-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]methanesulfonamide
CID 66159928
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline
CID 66160835
4-[(2-bromo-5-chlorophenyl)methylamino]benzonitrile
CID 66159273

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline (CID 66160837) is N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline is COc1ccc(NCc2cc(Cl)ccc2Br)cc1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline?
The InChIKey is IDDOYTRICXLRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO/c1-18-13-5-3-12(4-6-13)17-9-10-8-11(16)2-7-14(10)15/h2-8,17H,9H2,1H3.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline?
N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline has a molecular weight of 326.62 g/mol, XLogP of 4.72, 4 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]-4-methoxyaniline is sourced from PubChem (CID 66160837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).