2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine

C12H26ClNS — CID 106252654

IUPAC2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine
SMILESCCSCCCNCC(CC)(CC)CCl
InChIInChI=1S/C12H26ClNS/c1-4-12(5-2,10-13)11-14-8-7-9-15-6-3/h14H,4-11H2,1-3H3
InChIKeyZUFBRNWTLIOSMR-UHFFFAOYSA-N
MW251.87 g/mol
LogP3.76
Rot. Bonds10

About 2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine

2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine (PubChem CID 106252654) has the molecular formula C12H26ClNS and a molecular weight of 251.87 g/mol. Its IUPAC name is 2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine
PubChem CID106252654
Molecular FormulaC12H26ClNS
Molecular Weight251.87 g/mol
Exact Mass251.15
IUPAC Name2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine
SMILESCCSCCCNCC(CC)(CC)CCl
InChIInChI=1S/C12H26ClNS/c1-4-12(5-2,10-13)11-14-8-7-9-15-6-3/h14H,4-11H2,1-3H3
InChIKeyZUFBRNWTLIOSMR-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.87
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine
CID 106252175
N-(3-ethylsulfanylpropyl)-2,2,3,3-tetrafluoropropan-1-amine
CID 103529290
N-(3-ethylsulfanylpropyl)-2-methyl-2-phenylpropan-1-amine
CID 113373332
2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine
CID 106252494
2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine
CID 106252397
3-ethenoxy-N-(3-ethylsulfanylpropyl)propan-1-amine
CID 116503669
2,2-diethyl-N-propylbutan-1-amine
CID 62724441
2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 106252547
3-(3-ethylsulfanylpropylamino)propanamide
CID 104586816
2,2-dimethyl-N-(3-methylsulfanylpropyl)butan-1-amine
CID 103699635
6-(2-ethylsulfanylethylamino)hexan-1-ol
CID 104668755
N'-(2-ethylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
CID 45261849

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine?
The IUPAC name of 2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine (CID 106252654) is 2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine?
The canonical SMILES for 2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine is CCSCCCNCC(CC)(CC)CCl.
What is the InChIKey of 2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine?
The InChIKey is ZUFBRNWTLIOSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNS/c1-4-12(5-2,10-13)11-14-8-7-9-15-6-3/h14H,4-11H2,1-3H3.
What are the key properties of 2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine?
2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine has a molecular weight of 251.87 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine is sourced from PubChem (CID 106252654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).