N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline

C16H27FN2O — CID 63071895

IUPACN-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
SMILESCOCCNCc1cc(F)ccc1N(C)CC(C)(C)C
InChIInChI=1S/C16H27FN2O/c1-16(2,3)12-19(4)15-7-6-14(17)10-13(15)11-18-8-9-20-5/h6-7,10,18H,8-9,11-12H2,1-5H3
InChIKeyJFJIPQHNUXKMDX-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.04
Rot. Bonds7

About N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline

N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline (PubChem CID 63071895) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
PubChem CID63071895
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC NameN-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
SMILESCOCCNCc1cc(F)ccc1N(C)CC(C)(C)C
InChIInChI=1S/C16H27FN2O/c1-16(2,3)12-19(4)15-7-6-14(17)10-13(15)11-18-8-9-20-5/h6-7,10,18H,8-9,11-12H2,1-5H3
InChIKeyJFJIPQHNUXKMDX-UHFFFAOYSA-N
XLogP3.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114850376
1-[4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]propan-2-ol
CID 55147418
N-(cyclopropylmethyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63059181
4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-pentan-3-ylaniline
CID 63060764
4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 115986356
2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline
CID 107082376
N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine
CID 63058598
2-[4-fluoro-2-[(2-methoxyethylamino)methyl]-N-propan-2-ylanilino]acetamide
CID 63071874
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 114848617
1-[2-fluoro-4-[(2-methoxyethylamino)methyl]-N-methylanilino]-2-methylpropan-2-ol
CID 79389708
1-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 107697135
N-(cyclobutylmethyl)-N-ethyl-4-fluoro-2-[(2-methoxyethylamino)methyl]aniline
CID 107399978

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline?
The IUPAC name of N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline (CID 63071895) is N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline is COCCNCc1cc(F)ccc1N(C)CC(C)(C)C.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline?
The InChIKey is JFJIPQHNUXKMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-16(2,3)12-19(4)15-7-6-14(17)10-13(15)11-18-8-9-20-5/h6-7,10,18H,8-9,11-12H2,1-5H3.
What are the key properties of N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline?
N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline has a molecular weight of 282.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline is sourced from PubChem (CID 63071895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).