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

C13H23ClN2S — CID 103401587

IUPACN'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine
SMILESCc1csc(CNCCCNC(C)(C)C)c1Cl
InChIInChI=1S/C13H23ClN2S/c1-10-9-17-11(12(10)14)8-15-6-5-7-16-13(2,3)4/h9,15-16H,5-8H2,1-4H3
InChIKeyWDDJUKQLOPNRIA-UHFFFAOYSA-N
MW274.86 g/mol
LogP3.58
Rot. Bonds6

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

N'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine (PubChem CID 103401587) has the molecular formula C13H23ClN2S and a molecular weight of 274.86 g/mol. Its IUPAC name is N'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine
PubChem CID103401587
Molecular FormulaC13H23ClN2S
Molecular Weight274.86 g/mol
Exact Mass274.13
IUPAC NameN'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine
SMILESCc1csc(CNCCCNC(C)(C)C)c1Cl
InChIInChI=1S/C13H23ClN2S/c1-10-9-17-11(12(10)14)8-15-6-5-7-16-13(2,3)4/h9,15-16H,5-8H2,1-4H3
InChIKeyWDDJUKQLOPNRIA-UHFFFAOYSA-N
XLogP3.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.86
LogP ≤ 53.58
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'-propan-2-ylpropane-1,3-diamine
CID 103401582
N'-[(3-chloro-4-methylthiophen-2-yl)methyl]-N-propylethane-1,2-diamine
CID 103401521
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]-2,2,2-trifluoroethanamine
CID 103401508
N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine
CID 113410417
N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine
CID 113410442
N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 115572730
2-[(3-chloro-4-methylthiophen-2-yl)methylamino]propan-1-ol
CID 103401538
N-tert-butyl-5-(4-chloro-3,5-dimethylphenoxy)pentan-1-amine
CID 63497724
N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine
CID 115572727
N-butyl-N'-tert-butylpropane-1,3-diamine
CID 60669474
N'-tert-butyl-N-(4-thiophen-2-ylbutyl)propane-1,3-diamine
CID 113410415

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine?
The IUPAC name of N'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine (CID 103401587) is N'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine is Cc1csc(CNCCCNC(C)(C)C)c1Cl.
What is the InChIKey of N'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine?
The InChIKey is WDDJUKQLOPNRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2S/c1-10-9-17-11(12(10)14)8-15-6-5-7-16-13(2,3)4/h9,15-16H,5-8H2,1-4H3.
What are the key properties of N'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine?
N'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine has a molecular weight of 274.86 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[(3-chloro-4-methylthiophen-2-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 103401587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).