1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine

C12H27N3O3S — CID 70954559

IUPAC1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine
SMILESCOCC(C)NCCCS(=O)(=O)N1CCC(N)CC1
InChIInChI=1S/C12H27N3O3S/c1-11(10-18-2)14-6-3-9-19(16,17)15-7-4-12(13)5-8-15/h11-12,14H,3-10,13H2,1-2H3
InChIKeyIYLJJJIVOVQNQS-UHFFFAOYSA-N
MW293.43 g/mol
LogP-0.25
Rot. Bonds8

About 1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine

1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine (PubChem CID 70954559) has the molecular formula C12H27N3O3S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine
PubChem CID70954559
Molecular FormulaC12H27N3O3S
Molecular Weight293.43 g/mol
Exact Mass293.18
IUPAC Name1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine
SMILESCOCC(C)NCCCS(=O)(=O)N1CCC(N)CC1
InChIInChI=1S/C12H27N3O3S/c1-11(10-18-2)14-6-3-9-19(16,17)15-7-4-12(13)5-8-15/h11-12,14H,3-10,13H2,1-2H3
InChIKeyIYLJJJIVOVQNQS-UHFFFAOYSA-N
XLogP-0.25
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine?
The IUPAC name of 1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine (CID 70954559) is 1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine?
The canonical SMILES for 1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine is COCC(C)NCCCS(=O)(=O)N1CCC(N)CC1.
What is the InChIKey of 1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine?
The InChIKey is IYLJJJIVOVQNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O3S/c1-11(10-18-2)14-6-3-9-19(16,17)15-7-4-12(13)5-8-15/h11-12,14H,3-10,13H2,1-2H3.
What are the key properties of 1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine?
1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine has a molecular weight of 293.43 g/mol, XLogP of -0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methoxypropan-2-ylamino)propylsulfonyl]piperidin-4-amine is sourced from PubChem (CID 70954559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).