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

C16H24ClNO2S — CID 62528648

IUPAC3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24ClNO2S/c1-2-8-18-11-15(14-7-9-21(19,20)12-14)10-13-5-3-4-6-16(13)17/h3-6,14-15,18H,2,7-12H2,1H3
InChIKeyFAOCRGYBMQUHPY-UHFFFAOYSA-N
MW329.89 g/mol
LogP2.93
Rot. Bonds7

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

3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine (PubChem CID 62528648) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
PubChem CID62528648
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Name3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24ClNO2S/c1-2-8-18-11-15(14-7-9-21(19,20)12-14)10-13-5-3-4-6-16(13)17/h3-6,14-15,18H,2,7-12H2,1H3
InChIKeyFAOCRGYBMQUHPY-UHFFFAOYSA-N
XLogP2.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 52.93
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

3-(2-chlorophenyl)-2-cyclopentyl-N-propylpropan-1-amine
CID 82934267
2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
CID 62529446
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
CID 62530233
2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 62529848
3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529044
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
CID 62530642
3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 107897090
3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 106930577
3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
CID 62528437
N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
CID 62390710
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(furan-2-yl)propan-1-amine
CID 62999776
N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 115337034

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine?
The IUPAC name of 3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine (CID 62528648) is 3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine?
The canonical SMILES for 3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine is CCCNCC(Cc1ccccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine?
The InChIKey is FAOCRGYBMQUHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-2-8-18-11-15(14-7-9-21(19,20)12-14)10-13-5-3-4-6-16(13)17/h3-6,14-15,18H,2,7-12H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine?
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine has a molecular weight of 329.89 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 62528648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).