3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde

C14H27NOS — CID 112664595

IUPAC3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde
SMILESCSCC(C)N(C)CC1(C=O)CCCC(C)C1
InChIInChI=1S/C14H27NOS/c1-12-6-5-7-14(8-12,11-16)10-15(3)13(2)9-17-4/h11-13H,5-10H2,1-4H3
InChIKeyYICPFDLBTCWVIV-UHFFFAOYSA-N
MW257.44 g/mol
LogP3.07
Rot. Bonds6

About 3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde

3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde (PubChem CID 112664595) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde
PubChem CID112664595
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde
SMILESCSCC(C)N(C)CC1(C=O)CCCC(C)C1
InChIInChI=1S/C14H27NOS/c1-12-6-5-7-14(8-12,11-16)10-15(3)13(2)9-17-4/h11-13H,5-10H2,1-4H3
InChIKeyYICPFDLBTCWVIV-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde
CID 104554521
1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde
CID 130704241
3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde
CID 131142601
1-[[methyl(propan-2-yl)amino]methyl]cyclopentane-1-carbaldehyde
CID 62277518
N-[[1-(ethylaminomethyl)-3-methylcyclohexyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 115987473
N-methyl-1-methylsulfanyl-N-[[1-[(propan-2-ylamino)methyl]cyclopentyl]methyl]propan-2-amine
CID 112664977
N-[[1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexyl]methyl]cyclopropanamine
CID 112664935
N-[[1-(ethylaminomethyl)cyclohexyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112665025
1-[[methyl-(4-methylcyclohexyl)amino]methyl]cyclopentane-1-carbaldehyde
CID 62275706
N-methyl-N-[(2-methylpiperidin-2-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 104595249
1-[[methyl(2-methylsulfanylethyl)amino]methyl]cyclopentane-1-carbaldehyde
CID 112664517
1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde
CID 114681869

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde (CID 112664595) is 3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde is CSCC(C)N(C)CC1(C=O)CCCC(C)C1.
What is the InChIKey of 3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde?
The InChIKey is YICPFDLBTCWVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-12-6-5-7-14(8-12,11-16)10-15(3)13(2)9-17-4/h11-13H,5-10H2,1-4H3.
What are the key properties of 3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde?
3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde has a molecular weight of 257.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 112664595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).