[3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine

C12H17ClN2S — CID 102662746

IUPAC[3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine
SMILESNCc1ccc(CN2CCSCC2)c(Cl)c1
InChIInChI=1S/C12H17ClN2S/c13-12-7-10(8-14)1-2-11(12)9-15-3-5-16-6-4-15/h1-2,7H,3-6,8-9,14H2
InChIKeyPLPRGBOQRQWRQL-UHFFFAOYSA-N
MW256.80 g/mol
LogP2.35
Rot. Bonds3

About [3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine

[3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine (PubChem CID 102662746) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is [3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine
PubChem CID102662746
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name[3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine
SMILESNCc1ccc(CN2CCSCC2)c(Cl)c1
InChIInChI=1S/C12H17ClN2S/c13-12-7-10(8-14)1-2-11(12)9-15-3-5-16-6-4-15/h1-2,7H,3-6,8-9,14H2
InChIKeyPLPRGBOQRQWRQL-UHFFFAOYSA-N
XLogP2.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine
CID 107453592
[3-chloro-4-[(2-methylthiomorpholin-4-yl)methyl]phenyl]methanamine
CID 102663098
[3-chloro-4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methanamine
CID 102662930
4-[(2,4-dichlorophenyl)methyl]thiomorpholine
CID 1377068
[3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 102662772
[3-chloro-4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]methanamine
CID 102662919
4-[(3,4-dichlorophenyl)methyl]thiomorpholine
CID 793280
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]piperidine-4-carboxamide
CID 102662708
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276
[3-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 102662791
2-[1-[[4-(aminomethyl)-2-chlorophenyl]methyl]pyrrolidin-3-yl]ethanol
CID 102663114
[2-fluoro-5-(thiomorpholin-4-ylmethyl)phenyl]methanamine
CID 107878107

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine?
The IUPAC name of [3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine (CID 102662746) is [3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine?
The canonical SMILES for [3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine is NCc1ccc(CN2CCSCC2)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine?
The InChIKey is PLPRGBOQRQWRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c13-12-7-10(8-14)1-2-11(12)9-15-3-5-16-6-4-15/h1-2,7H,3-6,8-9,14H2.
What are the key properties of [3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine?
[3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine has a molecular weight of 256.80 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine is sourced from PubChem (CID 102662746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).