N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine

C14H19ClN2S — CID 113487350

IUPACN-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C14H19ClN2S/c1-18-7-3-2-6-16-9-11-10-17-14-8-12(15)4-5-13(11)14/h4-5,8,10,16-17H,2-3,6-7,9H2,1H3
InChIKeyWMFSRJXUEHKCIB-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.05
Rot. Bonds7

About N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine

N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 113487350) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID113487350
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC NameN-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C14H19ClN2S/c1-18-7-3-2-6-16-9-11-10-17-14-8-12(15)4-5-13(11)14/h4-5,8,10,16-17H,2-3,6-7,9H2,1H3
InChIKeyWMFSRJXUEHKCIB-UHFFFAOYSA-N
XLogP4.05
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453
N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine
CID 106425605
N-[(6-chloro-1H-indol-3-yl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 78974959
2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335391
3-[(6-chloro-1H-indol-3-yl)methylamino]-2-methylpropan-1-ol
CID 78971605
N-[(6-chloro-1H-indol-3-yl)methyl]-2-methoxypropan-1-amine
CID 102695801
N-[(6-chloro-1H-indol-3-yl)methyl]-2-thiophen-2-ylethanamine
CID 78968564
N-[(6-chloro-1H-indol-3-yl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 78968570
N-[(6-chloro-1H-indol-3-yl)methyl]-3-methylpentan-3-amine
CID 106328237
N-[(6-chloro-1H-indol-3-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114940997
7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one
CID 136930268

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine (CID 113487350) is N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine is CSCCCCNCc1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is WMFSRJXUEHKCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-18-7-3-2-6-16-9-11-10-17-14-8-12(15)4-5-13(11)14/h4-5,8,10,16-17H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 282.84 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 113487350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).