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

C12H21ClN2S — CID 103401528

IUPACN-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCc1csc(CNCCNCC(C)C)c1Cl
InChIInChI=1S/C12H21ClN2S/c1-9(2)6-14-4-5-15-7-11-12(13)10(3)8-16-11/h8-9,14-15H,4-7H2,1-3H3
InChIKeyFRCBPAZBJVIESF-UHFFFAOYSA-N
MW260.83 g/mol
LogP3.05
Rot. Bonds7

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

N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 103401528) has the molecular formula C12H21ClN2S and a molecular weight of 260.83 g/mol. Its IUPAC name is N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
PubChem CID103401528
Molecular FormulaC12H21ClN2S
Molecular Weight260.83 g/mol
Exact Mass260.11
IUPAC NameN-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCc1csc(CNCCNCC(C)C)c1Cl
InChIInChI=1S/C12H21ClN2S/c1-9(2)6-14-4-5-15-7-11-12(13)10(3)8-16-11/h8-9,14-15H,4-7H2,1-3H3
InChIKeyFRCBPAZBJVIESF-UHFFFAOYSA-N
XLogP3.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 53.05
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-propylethane-1,2-diamine
CID 103401521
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
2-[(3-chloro-4-methylthiophen-2-yl)methylamino]propan-1-ol
CID 103401538
N-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 103401557
N,N'-bis[2-(2-methylpropylamino)ethyl]ethane-1,2-diamine
CID 54452976
N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405445
4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55221312
4-methyl-N-propan-2-yl-2-(propylaminomethyl)thiophene-3-sulfonamide
CID 102751963
N-[2-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylpropan-1-amine
CID 63496116
3-chloro-4-methyl-2-propan-2-ylthiophene
CID 58718163

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine (CID 103401528) is N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine is Cc1csc(CNCCNCC(C)C)c1Cl.
What is the InChIKey of N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is FRCBPAZBJVIESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2S/c1-9(2)6-14-4-5-15-7-11-12(13)10(3)8-16-11/h8-9,14-15H,4-7H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 260.83 g/mol, XLogP of 3.05, 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'-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 103401528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).