2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine

C14H31NO3S — CID 126620091

IUPAC2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine
SMILESCC(C)CNCCS(=O)(=O)CCCOC(C)C(C)C
InChIInChI=1S/C14H31NO3S/c1-12(2)11-15-7-10-19(16,17)9-6-8-18-14(5)13(3)4/h12-15H,6-11H2,1-5H3
InChIKeyITCREFLVNBZXDH-UHFFFAOYSA-N
MW293.47 g/mol
LogP2.10
Rot. Bonds11

About 2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine

2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine (PubChem CID 126620091) has the molecular formula C14H31NO3S and a molecular weight of 293.47 g/mol. Its IUPAC name is 2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine
PubChem CID126620091
Molecular FormulaC14H31NO3S
Molecular Weight293.47 g/mol
Exact Mass293.20
IUPAC Name2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine
SMILESCC(C)CNCCS(=O)(=O)CCCOC(C)C(C)C
InChIInChI=1S/C14H31NO3S/c1-12(2)11-15-7-10-19(16,17)9-6-8-18-14(5)13(3)4/h12-15H,6-11H2,1-5H3
InChIKeyITCREFLVNBZXDH-UHFFFAOYSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine (CID 126620091) is 2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine is CC(C)CNCCS(=O)(=O)CCCOC(C)C(C)C.
What is the InChIKey of 2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine?
The InChIKey is ITCREFLVNBZXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO3S/c1-12(2)11-15-7-10-19(16,17)9-6-8-18-14(5)13(3)4/h12-15H,6-11H2,1-5H3.
What are the key properties of 2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine?
2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine has a molecular weight of 293.47 g/mol, XLogP of 2.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[3-(3-methylbutan-2-yloxy)propylsulfonyl]ethyl]propan-1-amine is sourced from PubChem (CID 126620091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).