3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine

C14H27NO3S — CID 106930577

IUPAC3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
SMILESCCCNCC(COCC1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H27NO3S/c1-2-6-15-8-14(10-18-9-12-3-4-12)13-5-7-19(16,17)11-13/h12-15H,2-11H2,1H3
InChIKeyZKGUGQJLOVGCLG-UHFFFAOYSA-N
MW289.44 g/mol
LogP1.46
Rot. Bonds9

About 3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine

3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine (PubChem CID 106930577) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
PubChem CID106930577
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
SMILESCCCNCC(COCC1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H27NO3S/c1-2-6-15-8-14(10-18-9-12-3-4-12)13-5-7-19(16,17)11-13/h12-15H,2-11H2,1H3
InChIKeyZKGUGQJLOVGCLG-UHFFFAOYSA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.46
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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Related Compounds

2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
CID 62530642
2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
CID 62529446
4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine
CID 62724977
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 62528648
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
2-(cyclopropylmethoxymethyl)-3-methyl-N-propylbutan-1-amine
CID 106930604
2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 62529848
N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine
CID 106705870
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
CID 82930164
2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 62530439
1-(cyclohexylmethoxy)-3-(propylamino)propan-2-ol
CID 62382060
2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol
CID 165476580

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine?
The IUPAC name of 3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine (CID 106930577) is 3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine?
The canonical SMILES for 3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine is CCCNCC(COCC1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine?
The InChIKey is ZKGUGQJLOVGCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-2-6-15-8-14(10-18-9-12-3-4-12)13-5-7-19(16,17)11-13/h12-15H,2-11H2,1H3.
What are the key properties of 3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine?
3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine has a molecular weight of 289.44 g/mol, XLogP of 1.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 106930577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).