N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline

C16H17BrClNO — CID 65025250

IUPACN-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline
SMILESCCOc1ccc(NCc2ccc(Br)cc2)cc1CCl
InChIInChI=1S/C16H17BrClNO/c1-2-20-16-8-7-15(9-13(16)10-18)19-11-12-3-5-14(17)6-4-12/h3-9,19H,2,10-11H2,1H3
InChIKeyVZMVZYAWBHXKLG-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.20
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline

N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline (PubChem CID 65025250) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline
PubChem CID65025250
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC NameN-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline
SMILESCCOc1ccc(NCc2ccc(Br)cc2)cc1CCl
InChIInChI=1S/C16H17BrClNO/c1-2-20-16-8-7-15(9-13(16)10-18)19-11-12-3-5-14(17)6-4-12/h3-9,19H,2,10-11H2,1H3
InChIKeyVZMVZYAWBHXKLG-UHFFFAOYSA-N
XLogP5.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-ethoxy-5-[(4-fluorophenyl)methylamino]phenyl]methanol
CID 60980868
3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
CID 80696118
3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline
CID 65024656
N-butyl-3-(chloromethyl)-4-ethoxyaniline
CID 65024868
3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline
CID 112644384
3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline
CID 65178379
[5-[(4-bromo-2-chlorophenyl)methylamino]-2-ethoxyphenyl]methanol
CID 115744065
3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
CID 65025087
[5-[(3,4-dichlorophenyl)methylamino]-2-ethoxyphenyl]methanol
CID 60981003
5-chloro-N-[3-(chloromethyl)-4-ethoxyphenyl]furan-2-carboxamide
CID 106690004
[5-[(3,5-dichlorophenyl)methylamino]-2-ethoxyphenyl]methanol
CID 60980596
3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 65025092

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline (CID 65025250) is N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline is CCOc1ccc(NCc2ccc(Br)cc2)cc1CCl.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline?
The InChIKey is VZMVZYAWBHXKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-2-20-16-8-7-15(9-13(16)10-18)19-11-12-3-5-14(17)6-4-12/h3-9,19H,2,10-11H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline?
N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline has a molecular weight of 354.68 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline is sourced from PubChem (CID 65025250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).