3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline

C14H22N2OS — CID 114236550

IUPAC3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline
SMILESCOc1cc(N)cc(CN2CCC(SC)CC2)c1
InChIInChI=1S/C14H22N2OS/c1-17-13-8-11(7-12(15)9-13)10-16-5-3-14(18-2)4-6-16/h7-9,14H,3-6,10,15H2,1-2H3
InChIKeyNQENLOVEYZKEBO-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.60
Rot. Bonds4

About 3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline

3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline (PubChem CID 114236550) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline
PubChem CID114236550
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline
SMILESCOc1cc(N)cc(CN2CCC(SC)CC2)c1
InChIInChI=1S/C14H22N2OS/c1-17-13-8-11(7-12(15)9-13)10-16-5-3-14(18-2)4-6-16/h7-9,14H,3-6,10,15H2,1-2H3
InChIKeyNQENLOVEYZKEBO-UHFFFAOYSA-N
XLogP2.60
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-amino-5-methoxyphenyl)methyl]piperidin-4-ol
CID 81148745
3-methoxy-5-[(4-propylpiperidin-1-yl)methyl]aniline
CID 81150307
3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline
CID 112751061
3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline
CID 81145134
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-methoxyaniline
CID 81150809
3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 81150460
1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 119041063
3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline
CID 81144753
ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 107876878
1-[(3,5-dimethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781581
3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline
CID 81150092
1-[(3-amino-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 81149958

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline?
The IUPAC name of 3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline (CID 114236550) is 3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline.
What is the SMILES notation for 3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline?
The canonical SMILES for 3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline is COc1cc(N)cc(CN2CCC(SC)CC2)c1.
What is the InChIKey of 3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline?
The InChIKey is NQENLOVEYZKEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-17-13-8-11(7-12(15)9-13)10-16-5-3-14(18-2)4-6-16/h7-9,14H,3-6,10,15H2,1-2H3.
What are the key properties of 3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline?
3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline has a molecular weight of 266.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 114236550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).