N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine

C12H25NO3S — CID 55106738

IUPACN-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(CCCOC)CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO3S/c1-3-7-13-10-12(5-4-8-16-2)6-9-17(14,15)11-12/h13H,3-11H2,1-2H3
InChIKeyLPNLQCCSRZCPIO-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.22
Rot. Bonds8

About N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine

N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine (PubChem CID 55106738) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine
PubChem CID55106738
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC NameN-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(CCCOC)CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO3S/c1-3-7-13-10-12(5-4-8-16-2)6-9-17(14,15)11-12/h13H,3-11H2,1-2H3
InChIKeyLPNLQCCSRZCPIO-UHFFFAOYSA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-(3-methylsulfonylpropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine
CID 55163918
N-[[1-(3-methoxypropyl)cyclopropyl]methyl]propan-1-amine
CID 66025997
N-[[4-tert-butyl-1-(3-methoxypropyl)cyclohexyl]methyl]propan-1-amine
CID 63507372
N-[[3-(2-methoxyethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine
CID 115003005
N-[(1-butylcyclobutyl)methyl]-2-methoxyethanamine
CID 65196075
N-[(1-hexylcyclopropyl)methyl]-2-methoxyethanamine
CID 66026488
N-[[1-(3-ethylsulfonylpropyl)cyclohexyl]methyl]-2-methoxyethanamine
CID 65097074
3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176603418
2-methoxy-N-[[1-(3-methylsulfonylpropyl)cyclohexyl]methyl]ethanamine
CID 63195650
N-[[4-butyl-1-(2-methoxyethyl)cyclohexyl]methyl]propan-1-amine
CID 63522013
N-[(1-nonylcyclopropyl)methyl]propan-1-amine
CID 66025330
N-[(1-hexylcyclopropyl)methyl]propan-1-amine
CID 66026661

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine (CID 55106738) is N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine is CCCNCC1(CCCOC)CCS(=O)(=O)C1.
What is the InChIKey of N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine?
The InChIKey is LPNLQCCSRZCPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-3-7-13-10-12(5-4-8-16-2)6-9-17(14,15)11-12/h13H,3-11H2,1-2H3.
What are the key properties of N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine?
N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine has a molecular weight of 263.40 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 55106738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).