N-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine

C12H25NOS — CID 115896613

IUPACN-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine
SMILESCC(C)CSCCCNC1CCCOC1
InChIInChI=1S/C12H25NOS/c1-11(2)10-15-8-4-6-13-12-5-3-7-14-9-12/h11-13H,3-10H2,1-2H3
InChIKeyKPMNWWKQXOIYCD-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.53
Rot. Bonds7

About N-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine

N-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine (PubChem CID 115896613) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is N-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine.

Molecular Properties

Compound NameN-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine
PubChem CID115896613
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC NameN-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine
SMILESCC(C)CSCCCNC1CCCOC1
InChIInChI=1S/C12H25NOS/c1-11(2)10-15-8-4-6-13-12-5-3-7-14-9-12/h11-13H,3-10H2,1-2H3
InChIKeyKPMNWWKQXOIYCD-UHFFFAOYSA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methylsulfanylpentyl)oxan-3-amine
CID 104926386
N-[2-(2-methylpropylsulfanyl)ethyl]cyclopropanamine
CID 61385742
4-(oxan-3-ylamino)butan-1-ol
CID 63363797
N-(2-prop-2-ynylsulfanylethyl)oxan-3-amine
CID 115891550
N-[3-(oxan-3-ylamino)propyl]ethanesulfonamide
CID 115715071
5-methyl-3-[(oxan-3-ylamino)methyl]hexan-1-ol
CID 115726077
N-methyl-N'-(oxan-3-yl)methanediamine
CID 139447312
2-N,2-N-diethyl-1-N-(oxan-3-yl)propane-1,2-diamine
CID 115708721
N-(2-ethoxyethyl)oxan-3-amine
CID 63363906
3-(oxan-3-ylamino)propanoic acid
CID 63363556
N-(4-ethylsulfanylbutan-2-yl)oxan-3-amine
CID 115725520
N-(2-methylpropyl)-2-(oxan-3-ylamino)acetamide
CID 63363449

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine?
The IUPAC name of N-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine (CID 115896613) is N-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine.
What is the SMILES notation for N-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine?
The canonical SMILES for N-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine is CC(C)CSCCCNC1CCCOC1.
What is the InChIKey of N-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine?
The InChIKey is KPMNWWKQXOIYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-11(2)10-15-8-4-6-13-12-5-3-7-14-9-12/h11-13H,3-10H2,1-2H3.
What are the key properties of N-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine?
N-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine has a molecular weight of 231.40 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropylsulfanyl)propyl]oxan-3-amine is sourced from PubChem (CID 115896613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).