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

C16H25ClN2S — CID 114853735

IUPACN-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1N1CCSC(C)C1C
InChIInChI=1S/C16H25ClN2S/c1-4-7-18-11-14-5-6-15(17)10-16(14)19-8-9-20-13(3)12(19)2/h5-6,10,12-13,18H,4,7-9,11H2,1-3H3
InChIKeyKWCPCQFAEWGQIH-UHFFFAOYSA-N
MW312.91 g/mol
LogP4.17
Rot. Bonds5

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

N-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine (PubChem CID 114853735) has the molecular formula C16H25ClN2S and a molecular weight of 312.91 g/mol. Its IUPAC name is N-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
PubChem CID114853735
Molecular FormulaC16H25ClN2S
Molecular Weight312.91 g/mol
Exact Mass312.14
IUPAC NameN-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1N1CCSC(C)C1C
InChIInChI=1S/C16H25ClN2S/c1-4-7-18-11-14-5-6-15(17)10-16(14)19-8-9-20-13(3)12(19)2/h5-6,10,12-13,18H,4,7-9,11H2,1-3H3
InChIKeyKWCPCQFAEWGQIH-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-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114853753
4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine
CID 114846834
N-[[4-chloro-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114851609
N-[[4-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114850723
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 103499433
N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 114847307
N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114849159
4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one
CID 114851215
N-[[4-chloro-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]propan-1-amine
CID 114851547
N-[[4-chloro-2-(2-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114848658
N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114851293
N-[[4-chloro-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114850627

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine (CID 114853735) is N-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)cc1N1CCSC(C)C1C.
What is the InChIKey of N-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine?
The InChIKey is KWCPCQFAEWGQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2S/c1-4-7-18-11-14-5-6-15(17)10-16(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-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine?
N-[[4-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-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114853735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).