N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine

C11H19ClN2S — CID 103401521

IUPACN'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine
SMILESCCCNCCNCc1scc(C)c1Cl
InChIInChI=1S/C11H19ClN2S/c1-3-4-13-5-6-14-7-10-11(12)9(2)8-15-10/h8,13-14H,3-7H2,1-2H3
InChIKeyOWASOFFQZONDIA-UHFFFAOYSA-N
MW246.81 g/mol
LogP2.80
Rot. Bonds7

About N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine

N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine (PubChem CID 103401521) has the molecular formula C11H19ClN2S and a molecular weight of 246.81 g/mol. Its IUPAC name is N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine
PubChem CID103401521
Molecular FormulaC11H19ClN2S
Molecular Weight246.81 g/mol
Exact Mass246.10
IUPAC NameN'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine
SMILESCCCNCCNCc1scc(C)c1Cl
InChIInChI=1S/C11H19ClN2S/c1-3-4-13-5-6-14-7-10-11(12)9(2)8-15-10/h8,13-14H,3-7H2,1-2H3
InChIKeyOWASOFFQZONDIA-UHFFFAOYSA-N
XLogP2.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.81
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 103401528
N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 103401582
N'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine
CID 103401587
N-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 103401508
N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propylethane-1,2-diamine
CID 63283757
N',N',4-trimethyl-2-(propylaminomethyl)thiophene-3-sulfonohydrazide
CID 114141864
4-methyl-N-propan-2-yl-2-(propylaminomethyl)thiophene-3-sulfonamide
CID 102751963
2-[(3-chloro-4-methylthiophen-2-yl)methylamino]propan-1-ol
CID 103401538
N-(cyclopropylmethyl)-4-methyl-2-(propylaminomethyl)thiophene-3-sulfonamide
CID 102752081
N-(2,2-dimethylcyclopropyl)-4-methyl-2-(propylaminomethyl)thiophene-3-sulfonamide
CID 102753136
N-(cyclopentylmethyl)-4-methyl-2-(propylaminomethyl)thiophene-3-sulfonamide
CID 106027277
4-methyl-N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)thiophene-3-sulfonamide
CID 106084023

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine?
The IUPAC name of N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine (CID 103401521) is N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine.
What is the SMILES notation for N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine?
The canonical SMILES for N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine is CCCNCCNCc1scc(C)c1Cl.
What is the InChIKey of N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine?
The InChIKey is OWASOFFQZONDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2S/c1-3-4-13-5-6-14-7-10-11(12)9(2)8-15-10/h8,13-14H,3-7H2,1-2H3.
What are the key properties of N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine?
N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine has a molecular weight of 246.81 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine is sourced from PubChem (CID 103401521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).