N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine

C16H25ClN2S — CID 114853753

IUPACN-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1N1CCSC(C)C1C
InChIInChI=1S/C16H25ClN2S/c1-4-7-18-11-14-10-15(17)5-6-16(14)19-8-9-20-13(3)12(19)2/h5-6,10,12-13,18H,4,7-9,11H2,1-3H3
InChIKeyYQHOFCCKHUAGAA-UHFFFAOYSA-N
MW312.91 g/mol
LogP4.17
Rot. Bonds5

About N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine

N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine (PubChem CID 114853753) has the molecular formula C16H25ClN2S and a molecular weight of 312.91 g/mol. Its IUPAC name is N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
PubChem CID114853753
Molecular FormulaC16H25ClN2S
Molecular Weight312.91 g/mol
Exact Mass312.14
IUPAC NameN-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1N1CCSC(C)C1C
InChIInChI=1S/C16H25ClN2S/c1-4-7-18-11-14-10-15(17)5-6-16(14)19-8-9-20-13(3)12(19)2/h5-6,10,12-13,18H,4,7-9,11H2,1-3H3
InChIKeyYQHOFCCKHUAGAA-UHFFFAOYSA-N
XLogP4.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.91
LogP ≤ 54.17
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

N-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114853735
[1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol
CID 102782620
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580
4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine
CID 114846834
N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114847273
3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114850672
N-[[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114847259
N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine
CID 114850831
N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114851804
N-[[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114847257
N-[[4-chloro-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114851609
N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 114851900

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine (CID 114853753) is N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1N1CCSC(C)C1C.
What is the InChIKey of N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine?
The InChIKey is YQHOFCCKHUAGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2S/c1-4-7-18-11-14-10-15(17)5-6-16(14)19-8-9-20-13(3)12(19)2/h5-6,10,12-13,18H,4,7-9,11H2,1-3H3.
What are the key properties of N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine has a molecular weight of 312.91 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114853753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).