1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine

C18H28N2OS — CID 86843080

IUPAC1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine
SMILESCc1cccc(CNCC2(N3CCOCC3)CCSC2)c1C
InChIInChI=1S/C18H28N2OS/c1-15-4-3-5-17(16(15)2)12-19-13-18(6-11-22-14-18)20-7-9-21-10-8-20/h3-5,19H,6-14H2,1-2H3
InChIKeyDZQJOBIBZHTCGA-UHFFFAOYSA-N
MW320.50 g/mol
LogP2.60
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine

1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine (PubChem CID 86843080) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine
PubChem CID86843080
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine
SMILESCc1cccc(CNCC2(N3CCOCC3)CCSC2)c1C
InChIInChI=1S/C18H28N2OS/c1-15-4-3-5-17(16(15)2)12-19-13-18(6-11-22-14-18)20-7-9-21-10-8-20/h3-5,19H,6-14H2,1-2H3
InChIKeyDZQJOBIBZHTCGA-UHFFFAOYSA-N
XLogP2.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile
CID 95582569
N,N-dimethyl-3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]pyridin-4-amine
CID 97341942
3-[[(2,3-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629539
2-(2-hydroxyphenyl)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]acetamide
CID 124727496
(Z)-2-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylprop-2-en-1-amine
CID 119108239
4,6-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]pyrimidin-2-amine
CID 78871065
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111174292
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111294830
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 94202398
1-(3-acetylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55696476
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine
CID 43132916

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine?
The IUPAC name of 1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine (CID 86843080) is 1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine is Cc1cccc(CNCC2(N3CCOCC3)CCSC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine?
The InChIKey is DZQJOBIBZHTCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-15-4-3-5-17(16(15)2)12-19-13-18(6-11-22-14-18)20-7-9-21-10-8-20/h3-5,19H,6-14H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine?
1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine has a molecular weight of 320.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine is sourced from PubChem (CID 86843080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).