3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline

C17H19ClFNO — CID 63451154

IUPAC3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2ccc(F)cc2C)cc1Cl
InChIInChI=1S/C17H19ClFNO/c1-3-8-21-17-7-6-15(10-16(17)18)20-11-13-4-5-14(19)9-12(13)2/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyBLMBGLXSZIQNFJ-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.19
Rot. Bonds6

About 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline

3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline (PubChem CID 63451154) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
PubChem CID63451154
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2ccc(F)cc2C)cc1Cl
InChIInChI=1S/C17H19ClFNO/c1-3-8-21-17-7-6-15(10-16(17)18)20-11-13-4-5-14(19)9-12(13)2/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyBLMBGLXSZIQNFJ-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.80
LogP ≤ 55.19
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

3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63448864
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445564
4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 115743256
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452683
3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
CID 63451065
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423206
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline
CID 82864156
3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline
CID 55114654
N-[(5-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
CID 105370985
3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409189
2-chloro-5-[(4-fluoro-2-methylphenyl)methylamino]-N-methylbenzamide
CID 62134778

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline?
The IUPAC name of 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline (CID 63451154) is 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline.
What is the SMILES notation for 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline?
The canonical SMILES for 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline is CCCOc1ccc(NCc2ccc(F)cc2C)cc1Cl.
What is the InChIKey of 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline?
The InChIKey is BLMBGLXSZIQNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-3-8-21-17-7-6-15(10-16(17)18)20-11-13-4-5-14(19)9-12(13)2/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline?
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline has a molecular weight of 307.80 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline is sourced from PubChem (CID 63451154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).