N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine

C16H20ClNO2S — CID 103290400

IUPACN-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CS(=O)Cc2ccccc2Cl)o1
InChIInChI=1S/C16H20ClNO2S/c1-2-9-18-10-14-7-8-15(20-14)12-21(19)11-13-5-3-4-6-16(13)17/h3-8,18H,2,9-12H2,1H3
InChIKeyOCXNGLHUBZRDGC-UHFFFAOYSA-N
MW325.86 g/mol
LogP3.88
Rot. Bonds8

About N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine

N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine (PubChem CID 103290400) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine
PubChem CID103290400
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC NameN-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CS(=O)Cc2ccccc2Cl)o1
InChIInChI=1S/C16H20ClNO2S/c1-2-9-18-10-14-7-8-15(20-14)12-21(19)11-13-5-3-4-6-16(13)17/h3-8,18H,2,9-12H2,1H3
InChIKeyOCXNGLHUBZRDGC-UHFFFAOYSA-N
XLogP3.88
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 53.88
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

5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-carbaldehyde
CID 103291215
5-[(2-chlorophenyl)methylsulfinylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 20899418
N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 55039546
N-[(5-chlorofuran-2-yl)methyl]-1-(2-chlorophenyl)methanamine
CID 60658982
[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 20899400
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
CID 103289225
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 4725309
2-[(2-chlorophenyl)methylsulfinyl]-N-propylpentan-3-amine
CID 103290329
N-[(5-phenylfuran-2-yl)methyl]propan-1-amine
CID 4725254
1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene
CID 95329943
N-[[5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methyl]propan-1-amine
CID 63491815
1-[[5-(propylaminomethyl)furan-2-yl]methyl]pyridin-2-one
CID 113372229

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine (CID 103290400) is N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine is CCCNCc1ccc(CS(=O)Cc2ccccc2Cl)o1.
What is the InChIKey of N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine?
The InChIKey is OCXNGLHUBZRDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-2-9-18-10-14-7-8-15(20-14)12-21(19)11-13-5-3-4-6-16(13)17/h3-8,18H,2,9-12H2,1H3.
What are the key properties of N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine?
N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine has a molecular weight of 325.86 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 103290400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).