N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

C15H22ClNO3S — CID 115337023

IUPACN-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22ClNO3S/c1-3-7-17-15(12-6-8-21(18,19)10-12)11-4-5-13(16)14(9-11)20-2/h4-5,9,12,15,17H,3,6-8,10H2,1-2H3
InChIKeyMHGGYKVUEKIZSA-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.82
Rot. Bonds6

About N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (PubChem CID 115337023) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
PubChem CID115337023
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC NameN-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22ClNO3S/c1-3-7-17-15(12-6-8-21(18,19)10-12)11-4-5-13(16)14(9-11)20-2/h4-5,9,12,15,17H,3,6-8,10H2,1-2H3
InChIKeyMHGGYKVUEKIZSA-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115484164
N-[(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 83230319
N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine
CID 113289806
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 115336792
N-[(3-methoxy-4-methylphenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 104988004
4-(4-chloro-3-methoxyphenyl)-N-propylpentan-2-amine
CID 79700435
N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102833570
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
CID 62390710
N-[cycloheptyl-(4-fluoro-3-methoxyphenyl)methyl]propan-1-amine
CID 105027607
3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide
CID 62131365
N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106830322

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (CID 115337023) is N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)c(OC)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The InChIKey is MHGGYKVUEKIZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-3-7-17-15(12-6-8-21(18,19)10-12)11-4-5-13(16)14(9-11)20-2/h4-5,9,12,15,17H,3,6-8,10H2,1-2H3.
What are the key properties of N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine has a molecular weight of 331.87 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 115337023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).