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

C12H14ClNOS — CID 82705605

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C12H14ClNOS/c1-16-7-6-14-8-10-9-4-2-3-5-11(9)15-12(10)13/h2-5,14H,6-8H2,1H3
InChIKeyJZBMOTCCMWAERC-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.54
Rot. Bonds5

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

N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine (PubChem CID 82705605) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
PubChem CID82705605
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C12H14ClNOS/c1-16-7-6-14-8-10-9-4-2-3-5-11(9)15-12(10)13/h2-5,14H,6-8H2,1H3
InChIKeyJZBMOTCCMWAERC-UHFFFAOYSA-N
XLogP3.54
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.54
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-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 82705604
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115777581
(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine
CID 115777550
N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
CID 82760375
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine
CID 114615968
2-[2-[(2-chloro-1-benzofuran-3-yl)methylamino]ethoxy]ethanol
CID 82705701
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82704885
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982938
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-cyclopropylethanamine
CID 82705158
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide
CID 102674859
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 82758766

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine (CID 82705605) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine is CSCCNCc1c(Cl)oc2ccccc12.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine?
The InChIKey is JZBMOTCCMWAERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-16-7-6-14-8-10-9-4-2-3-5-11(9)15-12(10)13/h2-5,14H,6-8H2,1H3.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine has a molecular weight of 255.77 g/mol, XLogP of 3.54, 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-methylsulfanylethanamine is sourced from PubChem (CID 82705605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).