3-[(2-methylthiomorpholin-4-yl)methyl]aniline

C12H18N2S — CID 115776981

IUPAC3-[(2-methylthiomorpholin-4-yl)methyl]aniline
SMILESCC1CN(Cc2cccc(N)c2)CCS1
InChIInChI=1S/C12H18N2S/c1-10-8-14(5-6-15-10)9-11-3-2-4-12(13)7-11/h2-4,7,10H,5-6,8-9,13H2,1H3
InChIKeyDQHCZRVCKKUAMY-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.21
Rot. Bonds2

About 3-[(2-methylthiomorpholin-4-yl)methyl]aniline

3-[(2-methylthiomorpholin-4-yl)methyl]aniline (PubChem CID 115776981) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 3-[(2-methylthiomorpholin-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(2-methylthiomorpholin-4-yl)methyl]aniline
PubChem CID115776981
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name3-[(2-methylthiomorpholin-4-yl)methyl]aniline
SMILESCC1CN(Cc2cccc(N)c2)CCS1
InChIInChI=1S/C12H18N2S/c1-10-8-14(5-6-15-10)9-11-3-2-4-12(13)7-11/h2-4,7,10H,5-6,8-9,13H2,1H3
InChIKeyDQHCZRVCKKUAMY-UHFFFAOYSA-N
XLogP2.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(3-tert-butylazetidin-1-yl)methyl]aniline
CID 79689119
3-(azepan-1-ylmethyl)aniline
CID 6484183
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline
CID 84777497
3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)aniline
CID 84777949
4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine
CID 115666563
3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline
CID 15495103
5-[(2-methylthiomorpholin-4-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120899926
3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 135126748
3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline
CID 83960991
1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol
CID 75631751
[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 61224005

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylthiomorpholin-4-yl)methyl]aniline?
The IUPAC name of 3-[(2-methylthiomorpholin-4-yl)methyl]aniline (CID 115776981) is 3-[(2-methylthiomorpholin-4-yl)methyl]aniline.
What is the SMILES notation for 3-[(2-methylthiomorpholin-4-yl)methyl]aniline?
The canonical SMILES for 3-[(2-methylthiomorpholin-4-yl)methyl]aniline is CC1CN(Cc2cccc(N)c2)CCS1.
What is the InChIKey of 3-[(2-methylthiomorpholin-4-yl)methyl]aniline?
The InChIKey is DQHCZRVCKKUAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-10-8-14(5-6-15-10)9-11-3-2-4-12(13)7-11/h2-4,7,10H,5-6,8-9,13H2,1H3.
What are the key properties of 3-[(2-methylthiomorpholin-4-yl)methyl]aniline?
3-[(2-methylthiomorpholin-4-yl)methyl]aniline has a molecular weight of 222.36 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylthiomorpholin-4-yl)methyl]aniline is sourced from PubChem (CID 115776981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).