2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol

C14H23NOS — CID 115250928

IUPAC2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol
SMILESCCC(CO)CN(C)Cc1ccc(SC)cc1
InChIInChI=1S/C14H23NOS/c1-4-12(11-16)9-15(2)10-13-5-7-14(17-3)8-6-13/h5-8,12,16H,4,9-11H2,1-3H3
InChIKeyCDBSGEYEVJYCOO-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.86
Rot. Bonds7

About 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol

2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol (PubChem CID 115250928) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol
PubChem CID115250928
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol
SMILESCCC(CO)CN(C)Cc1ccc(SC)cc1
InChIInChI=1S/C14H23NOS/c1-4-12(11-16)9-15(2)10-13-5-7-14(17-3)8-6-13/h5-8,12,16H,4,9-11H2,1-3H3
InChIKeyCDBSGEYEVJYCOO-UHFFFAOYSA-N
XLogP2.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250873
2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol
CID 115250682
2-[[(3,4-difluorophenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250906
2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250884
2-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]butan-1-ol
CID 115250940
N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 30326989
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086
2-[[methyl-[(2-methyl-3H-benzimidazol-5-yl)methyl]amino]methyl]butan-1-ol
CID 115250935
2-[[methyl(2-methylpropyl)amino]methyl]butan-1-ol
CID 115250601
2-(bromomethyl)-N-[(4-bromophenyl)methyl]-N-methylbutan-1-amine
CID 65000683
2-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250941
3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol
CID 115122230

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol?
The IUPAC name of 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol (CID 115250928) is 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol.
What is the SMILES notation for 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol?
The canonical SMILES for 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol is CCC(CO)CN(C)Cc1ccc(SC)cc1.
What is the InChIKey of 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol?
The InChIKey is CDBSGEYEVJYCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-4-12(11-16)9-15(2)10-13-5-7-14(17-3)8-6-13/h5-8,12,16H,4,9-11H2,1-3H3.
What are the key properties of 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol?
2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol has a molecular weight of 253.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol is sourced from PubChem (CID 115250928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).