2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline

C16H17BrClNO — CID 107081024

IUPAC2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
SMILESCOc1ccc(CN(C)c2cccc(Cl)c2CBr)cc1
InChIInChI=1S/C16H17BrClNO/c1-19(11-12-6-8-13(20-2)9-7-12)16-5-3-4-15(18)14(16)10-17/h3-9H,10-11H2,1-2H3
InChIKeyPGUPNLWBINGKEM-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.88
Rot. Bonds5

About 2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline

2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline (PubChem CID 107081024) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
PubChem CID107081024
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
SMILESCOc1ccc(CN(C)c2cccc(Cl)c2CBr)cc1
InChIInChI=1S/C16H17BrClNO/c1-19(11-12-6-8-13(20-2)9-7-12)16-5-3-4-15(18)14(16)10-17/h3-9H,10-11H2,1-2H3
InChIKeyPGUPNLWBINGKEM-UHFFFAOYSA-N
XLogP4.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
The IUPAC name of 2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline (CID 107081024) is 2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline.
What is the SMILES notation for 2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
The canonical SMILES for 2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline is COc1ccc(CN(C)c2cccc(Cl)c2CBr)cc1.
What is the InChIKey of 2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
The InChIKey is PGUPNLWBINGKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-19(11-12-6-8-13(20-2)9-7-12)16-5-3-4-15(18)14(16)10-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline has a molecular weight of 354.68 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline is sourced from PubChem (CID 107081024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).