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

C16H25ClN2S — CID 114853783

IUPACN-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Cl)cc1N1CCSC(C)(C)C1
InChIInChI=1S/C16H25ClN2S/c1-12(2)18-10-13-5-6-14(17)9-15(13)19-7-8-20-16(3,4)11-19/h5-6,9,12,18H,7-8,10-11H2,1-4H3
InChIKeyCLYPUSHSJFIBAI-UHFFFAOYSA-N
MW312.91 g/mol
LogP4.17
Rot. Bonds4

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

N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine (PubChem CID 114853783) has the molecular formula C16H25ClN2S and a molecular weight of 312.91 g/mol. Its IUPAC name is N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
PubChem CID114853783
Molecular FormulaC16H25ClN2S
Molecular Weight312.91 g/mol
Exact Mass312.14
IUPAC NameN-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Cl)cc1N1CCSC(C)(C)C1
InChIInChI=1S/C16H25ClN2S/c1-12(2)18-10-13-5-6-14(17)9-15(13)19-7-8-20-16(3,4)11-19/h5-6,9,12,18H,7-8,10-11H2,1-4H3
InChIKeyCLYPUSHSJFIBAI-UHFFFAOYSA-N
XLogP4.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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Related Compounds

N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
CID 107457004
4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine
CID 107085295
N-[[5-chloro-2-(2,2-dimethylthiomorpholin-4-yl)-4-pyridinyl]methyl]propan-2-amine
CID 114927217
4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile
CID 115682921
N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 114849158
1-[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-4-yl]ethanol
CID 106836700
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine
CID 107457091
N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine
CID 114847751
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 114847574
1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide
CID 114847185
(E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858719
[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 114848744

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine (CID 114853783) is N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Cl)cc1N1CCSC(C)(C)C1.
What is the InChIKey of N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine?
The InChIKey is CLYPUSHSJFIBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2S/c1-12(2)18-10-13-5-6-14(17)9-15(13)19-7-8-20-16(3,4)11-19/h5-6,9,12,18H,7-8,10-11H2,1-4H3.
What are the key properties of N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine?
N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine has a molecular weight of 312.91 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114853783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).