N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine

C14H18ClNOS — CID 115777581

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCSC(C)(C)CNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C14H18ClNOS/c1-14(2,18-3)9-16-8-11-10-6-4-5-7-12(10)17-13(11)15/h4-7,16H,8-9H2,1-3H3
InChIKeyHFRONIJKPOMFEV-UHFFFAOYSA-N
MW283.82 g/mol
LogP4.32
Rot. Bonds5

About N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine

N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine (PubChem CID 115777581) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
PubChem CID115777581
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCSC(C)(C)CNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C14H18ClNOS/c1-14(2,18-3)9-16-8-11-10-6-4-5-7-12(10)17-13(11)15/h4-7,16H,8-9H2,1-3H3
InChIKeyHFRONIJKPOMFEV-UHFFFAOYSA-N
XLogP4.32
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine (CID 115777581) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine is CSC(C)(C)CNCc1c(Cl)oc2ccccc12.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The InChIKey is HFRONIJKPOMFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c1-14(2,18-3)9-16-8-11-10-6-4-5-7-12(10)17-13(11)15/h4-7,16H,8-9H2,1-3H3.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine has a molecular weight of 283.82 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 115777581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).