N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine

C16H25ClN2S — CID 107560838

IUPACN-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Cl)c1)C1CSCCN1C
InChIInChI=1S/C16H25ClN2S/c1-4-7-18-16(15-11-20-9-8-19(15)3)13-6-5-12(2)14(17)10-13/h5-6,10,15-16,18H,4,7-9,11H2,1-3H3
InChIKeyKUIIRZYPRNVOCT-UHFFFAOYSA-N
MW312.91 g/mol
LogP3.74
Rot. Bonds5

About N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine

N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine (PubChem CID 107560838) has the molecular formula C16H25ClN2S and a molecular weight of 312.91 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine
PubChem CID107560838
Molecular FormulaC16H25ClN2S
Molecular Weight312.91 g/mol
Exact Mass312.14
IUPAC NameN-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Cl)c1)C1CSCCN1C
InChIInChI=1S/C16H25ClN2S/c1-4-7-18-16(15-11-20-9-8-19(15)3)13-6-5-12(2)14(17)10-13/h5-6,10,15-16,18H,4,7-9,11H2,1-3H3
InChIKeyKUIIRZYPRNVOCT-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylthiomorpholin-3-yl)-(3-propylphenyl)methyl]propan-1-amine
CID 106445558
N-[(3-fluoro-5-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine
CID 106445479
N-[(4-methylthiomorpholin-3-yl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 106445421
N-[(3-chloro-4-methylphenyl)-(2-methylcyclopentyl)methyl]propan-1-amine
CID 107562085
N-[(3-chloro-4-methylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107561829
N-[(2,5-dichlorophenyl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106444998
N-[(4-methylthiomorpholin-3-yl)-pyrazin-2-ylmethyl]propan-1-amine
CID 106445473
N-[2-(5-chlorothiophen-2-yl)-1-(4-methylthiomorpholin-3-yl)ethyl]propan-1-amine
CID 106445375
N-[(3-fluoro-5-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106445193
N-[(4-methylthiomorpholin-3-yl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 106445341
N-[(4-methylthiomorpholin-3-yl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 106445379
N-[2-(3-methylphenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]propan-1-amine
CID 106445416

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine (CID 107560838) is N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(C)c(Cl)c1)C1CSCCN1C.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine?
The InChIKey is KUIIRZYPRNVOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2S/c1-4-7-18-16(15-11-20-9-8-19(15)3)13-6-5-12(2)14(17)10-13/h5-6,10,15-16,18H,4,7-9,11H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine?
N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine has a molecular weight of 312.91 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107560838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).