4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine

C12H27NOS — CID 115721009

IUPAC4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine
SMILESCCCC(C)C(CC)NCCCS(C)=O
InChIInChI=1S/C12H27NOS/c1-5-8-11(3)12(6-2)13-9-7-10-15(4)14/h11-13H,5-10H2,1-4H3
InChIKeyWOLBQYJWENATHX-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.56
Rot. Bonds9

About 4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine

4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine (PubChem CID 115721009) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine.

Molecular Properties

Compound Name4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine
PubChem CID115721009
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine
SMILESCCCC(C)C(CC)NCCCS(C)=O
InChIInChI=1S/C12H27NOS/c1-5-8-11(3)12(6-2)13-9-7-10-15(4)14/h11-13H,5-10H2,1-4H3
InChIKeyWOLBQYJWENATHX-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-N-(4-methylheptan-3-yl)propane-1,3-diamine
CID 115705393
3-methylsulfinyl-N-propan-2-ylpropan-1-amine
CID 64655620
4-methylsulfinyl-N-propylbutan-2-amine
CID 64657042
4-methyl-N-propyldecan-5-amine
CID 115837654
1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine
CID 115720979
4-methyl-7-methylsulfonyl-N-propylheptan-3-amine
CID 63562509
N-(2-methylsulfinylethyl)heptan-3-amine
CID 115720826
2-amino-3-methyl-N-(3-methylsulfinylpropyl)pentanamide
CID 115739288
2-N,2-N,2-trimethyl-1-N-(4-methylheptan-3-yl)propane-1,2-diamine
CID 115705841
2-pentylsulfinyl-N-propylpentan-3-amine
CID 107758770
1-cyclopropyl-N-(3-methylsulfinylpropyl)propan-2-amine
CID 115721005
2-methyl-N-(3-methylsulfinylbutyl)pentan-3-amine
CID 115894594

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine?
The IUPAC name of 4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine (CID 115721009) is 4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine.
What is the SMILES notation for 4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine?
The canonical SMILES for 4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine is CCCC(C)C(CC)NCCCS(C)=O.
What is the InChIKey of 4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine?
The InChIKey is WOLBQYJWENATHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-5-8-11(3)12(6-2)13-9-7-10-15(4)14/h11-13H,5-10H2,1-4H3.
What are the key properties of 4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine?
4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine has a molecular weight of 233.42 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine is sourced from PubChem (CID 115721009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).