3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline

C18H22ClNO — CID 65024656

IUPAC3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(C)ccc2C)cc1CCl
InChIInChI=1S/C18H22ClNO/c1-4-21-18-8-7-17(10-15(18)11-19)20-12-16-9-13(2)5-6-14(16)3/h5-10,20H,4,11-12H2,1-3H3
InChIKeyUDAKCTCWMXXLLY-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.05
Rot. Bonds6

About 3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline

3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline (PubChem CID 65024656) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline.

Molecular Properties

Compound Name3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline
PubChem CID65024656
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(C)ccc2C)cc1CCl
InChIInChI=1S/C18H22ClNO/c1-4-21-18-8-7-17(10-15(18)11-19)20-12-16-9-13(2)5-6-14(16)3/h5-10,20H,4,11-12H2,1-3H3
InChIKeyUDAKCTCWMXXLLY-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.05
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

3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
CID 80696118
N-butyl-3-(chloromethyl)-4-ethoxyaniline
CID 65024868
N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline
CID 65025250
3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline
CID 65178379
3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline
CID 112644384
3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
CID 65025087
3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 65025092
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
N-[(2,5-dimethylphenyl)methyl]-3,5-dimethylaniline
CID 60685873
N-(2-chloroethyl)-4-ethoxy-3-methylaniline
CID 115214594
2-(chloromethyl)-1-[(2,5-dimethylphenyl)methoxy]-4-fluorobenzene
CID 107698706
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide
CID 65032910

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline?
The IUPAC name of 3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline (CID 65024656) is 3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline.
What is the SMILES notation for 3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline?
The canonical SMILES for 3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline is CCOc1ccc(NCc2cc(C)ccc2C)cc1CCl.
What is the InChIKey of 3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline?
The InChIKey is UDAKCTCWMXXLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-4-21-18-8-7-17(10-15(18)11-19)20-12-16-9-13(2)5-6-14(16)3/h5-10,20H,4,11-12H2,1-3H3.
What are the key properties of 3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline?
3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline has a molecular weight of 303.83 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline is sourced from PubChem (CID 65024656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).