N-(1-methylsulfinylpropan-2-yl)octan-2-amine

C12H27NOS — CID 104537610

IUPACN-(1-methylsulfinylpropan-2-yl)octan-2-amine
SMILESCCCCCCC(C)NC(C)CS(C)=O
InChIInChI=1S/C12H27NOS/c1-5-6-7-8-9-11(2)13-12(3)10-15(4)14/h11-13H,5-10H2,1-4H3
InChIKeyORICUSOKGAKCCN-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.70
Rot. Bonds9

About N-(1-methylsulfinylpropan-2-yl)octan-2-amine

N-(1-methylsulfinylpropan-2-yl)octan-2-amine (PubChem CID 104537610) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is N-(1-methylsulfinylpropan-2-yl)octan-2-amine.

Molecular Properties

Compound NameN-(1-methylsulfinylpropan-2-yl)octan-2-amine
PubChem CID104537610
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC NameN-(1-methylsulfinylpropan-2-yl)octan-2-amine
SMILESCCCCCCC(C)NC(C)CS(C)=O
InChIInChI=1S/C12H27NOS/c1-5-6-7-8-9-11(2)13-12(3)10-15(4)14/h11-13H,5-10H2,1-4H3
InChIKeyORICUSOKGAKCCN-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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-tetradecan-2-yltetradecan-2-amine
CID 20841578
(2S)-N-butan-2-ylheptan-2-amine
CID 163467139
2-(nonadecan-2-ylamino)propan-1-ol
CID 3020463
1-(pentadecan-2-ylamino)ethanol
CID 90985657
(2R)-2-(heptan-2-ylamino)propan-1-ol
CID 114986918
2-(sulfinoamino)decane
CID 57421744
(2S)-N-[(2R)-1-methoxypropan-2-yl]nonan-2-amine
CID 94840789
1-(nonan-2-ylamino)ethanol;hydrochloride
CID 175146567
2-(nonan-2-ylamino)propanoic acid
CID 61499682
N-heptan-4-ylheptan-2-amine
CID 43572732
N-methyltetradecan-2-amine
CID 54073704
N-bromodecan-2-amine
CID 150287649

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfinylpropan-2-yl)octan-2-amine?
The IUPAC name of N-(1-methylsulfinylpropan-2-yl)octan-2-amine (CID 104537610) is N-(1-methylsulfinylpropan-2-yl)octan-2-amine.
What is the SMILES notation for N-(1-methylsulfinylpropan-2-yl)octan-2-amine?
The canonical SMILES for N-(1-methylsulfinylpropan-2-yl)octan-2-amine is CCCCCCC(C)NC(C)CS(C)=O.
What is the InChIKey of N-(1-methylsulfinylpropan-2-yl)octan-2-amine?
The InChIKey is ORICUSOKGAKCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-5-6-7-8-9-11(2)13-12(3)10-15(4)14/h11-13H,5-10H2,1-4H3.
What are the key properties of N-(1-methylsulfinylpropan-2-yl)octan-2-amine?
N-(1-methylsulfinylpropan-2-yl)octan-2-amine has a molecular weight of 233.42 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfinylpropan-2-yl)octan-2-amine is sourced from PubChem (CID 104537610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).