3-[(4-methylsulfanylbutylamino)methyl]phenol

C12H19NOS — CID 115639371

IUPAC3-[(4-methylsulfanylbutylamino)methyl]phenol
SMILESCSCCCCNCc1cccc(O)c1
InChIInChI=1S/C12H19NOS/c1-15-8-3-2-7-13-10-11-5-4-6-12(14)9-11/h4-6,9,13-14H,2-3,7-8,10H2,1H3
InChIKeyMHKKEGKZJZCPEF-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.62
Rot. Bonds7

About 3-[(4-methylsulfanylbutylamino)methyl]phenol

3-[(4-methylsulfanylbutylamino)methyl]phenol (PubChem CID 115639371) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-[(4-methylsulfanylbutylamino)methyl]phenol.

Molecular Properties

Compound Name3-[(4-methylsulfanylbutylamino)methyl]phenol
PubChem CID115639371
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-[(4-methylsulfanylbutylamino)methyl]phenol
SMILESCSCCCCNCc1cccc(O)c1
InChIInChI=1S/C12H19NOS/c1-15-8-3-2-7-13-10-11-5-4-6-12(14)9-11/h4-6,9,13-14H,2-3,7-8,10H2,1H3
InChIKeyMHKKEGKZJZCPEF-UHFFFAOYSA-N
XLogP2.62
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923082
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
3-[[(5-hydroxy-5-methylhexyl)amino]methyl]phenol
CID 23439773
N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide
CID 113487670
3-(propylaminomethyl)phenol
CID 10725714
3-[(4-methylpentylamino)methyl]phenol
CID 60744251
3-[[2-(ethylamino)ethylamino]methyl]phenol
CID 83962894
4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine
CID 115639219
3-[(3-methylsulfanylpropylamino)methyl]benzamide
CID 43426792
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613
N-[(3-cyclopropylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 79983696
[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylbutylamino)methyl]phenol?
The IUPAC name of 3-[(4-methylsulfanylbutylamino)methyl]phenol (CID 115639371) is 3-[(4-methylsulfanylbutylamino)methyl]phenol.
What is the SMILES notation for 3-[(4-methylsulfanylbutylamino)methyl]phenol?
The canonical SMILES for 3-[(4-methylsulfanylbutylamino)methyl]phenol is CSCCCCNCc1cccc(O)c1.
What is the InChIKey of 3-[(4-methylsulfanylbutylamino)methyl]phenol?
The InChIKey is MHKKEGKZJZCPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-15-8-3-2-7-13-10-11-5-4-6-12(14)9-11/h4-6,9,13-14H,2-3,7-8,10H2,1H3.
What are the key properties of 3-[(4-methylsulfanylbutylamino)methyl]phenol?
3-[(4-methylsulfanylbutylamino)methyl]phenol has a molecular weight of 225.36 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylbutylamino)methyl]phenol is sourced from PubChem (CID 115639371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).