N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine

C15H23ClN2OS — CID 114848119

IUPACN-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine
SMILESCOCCNCc1ccc(Cl)cc1N(C)C1CCSC1
InChIInChI=1S/C15H23ClN2OS/c1-18(14-5-8-20-11-14)15-9-13(16)4-3-12(15)10-17-6-7-19-2/h3-4,9,14,17H,5-8,10-11H2,1-2H3
InChIKeyXBNDWFCEQJEXRW-UHFFFAOYSA-N
MW314.88 g/mol
LogP3.02
Rot. Bonds7

About N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine

N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine (PubChem CID 114848119) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine
PubChem CID114848119
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC NameN-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine
SMILESCOCCNCc1ccc(Cl)cc1N(C)C1CCSC1
InChIInChI=1S/C15H23ClN2OS/c1-18(14-5-8-20-11-14)15-9-13(16)4-3-12(15)10-17-6-7-19-2/h3-4,9,14,17H,5-8,10-11H2,1-2H3
InChIKeyXBNDWFCEQJEXRW-UHFFFAOYSA-N
XLogP3.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 53.02
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

5-chloro-N-cyclopropyl-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847908
N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine
CID 63058598
5-chloro-N-cyclopentyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847949
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-pentan-3-ylaniline
CID 114848415
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 114848617
1-[5-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]propan-2-ol
CID 114850641
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114853324
5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849967
5-chloro-N-methyl-N-(3-methylcyclohexyl)-2-(propylaminomethyl)aniline
CID 114849223
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 114853300
5-chloro-2-(ethylaminomethyl)-N-(4-ethylcyclohexyl)-N-methylaniline
CID 114849309
5-chloro-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 114851380

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine (CID 114848119) is N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine is COCCNCc1ccc(Cl)cc1N(C)C1CCSC1.
What is the InChIKey of N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine?
The InChIKey is XBNDWFCEQJEXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2OS/c1-18(14-5-8-20-11-14)15-9-13(16)4-3-12(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-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine?
N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine has a molecular weight of 314.88 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 114848119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).