N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine

C15H23FN2OS — CID 63058598

IUPACN-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine
SMILESCOCCNCc1cc(F)ccc1N(C)C1CCSC1
InChIInChI=1S/C15H23FN2OS/c1-18(14-5-8-20-11-14)15-4-3-13(16)9-12(15)10-17-6-7-19-2/h3-4,9,14,17H,5-8,10-11H2,1-2H3
InChIKeyGVEXKNZTLQPLKC-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.50
Rot. Bonds7

About N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine

N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine (PubChem CID 63058598) has the molecular formula C15H23FN2OS and a molecular weight of 298.43 g/mol. Its IUPAC name is N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine
PubChem CID63058598
Molecular FormulaC15H23FN2OS
Molecular Weight298.43 g/mol
Exact Mass298.15
IUPAC NameN-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine
SMILESCOCCNCc1cc(F)ccc1N(C)C1CCSC1
InChIInChI=1S/C15H23FN2OS/c1-18(14-5-8-20-11-14)15-4-3-13(16)9-12(15)10-17-6-7-19-2/h3-4,9,14,17H,5-8,10-11H2,1-2H3
InChIKeyGVEXKNZTLQPLKC-UHFFFAOYSA-N
XLogP2.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine
CID 114848119
N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine
CID 43313555
N-(cyclopropylmethyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63059181
N-cyclopropyl-2-(ethylaminomethyl)-4-fluoro-N-methylaniline
CID 43313923
N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63071895
4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-pentan-3-ylaniline
CID 63060764
N-(cyclobutylmethyl)-N-ethyl-4-fluoro-2-[(2-methoxyethylamino)methyl]aniline
CID 107399978
1-[4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]propan-2-ol
CID 55147418
N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine
CID 114061750
4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 115986356
N-cyclopentyl-2-fluoro-4-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63061084
5-chloro-N-cyclopropyl-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847908

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine (CID 63058598) is N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine is COCCNCc1cc(F)ccc1N(C)C1CCSC1.
What is the InChIKey of N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine?
The InChIKey is GVEXKNZTLQPLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2OS/c1-18(14-5-8-20-11-14)15-4-3-13(16)9-12(15)10-17-6-7-19-2/h3-4,9,14,17H,5-8,10-11H2,1-2H3.
What are the key properties of N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine?
N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine has a molecular weight of 298.43 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 63058598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).