N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine

C12H27NS — CID 62576316

IUPACN-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine
SMILESCCC(C)SC(C)CNCCC(C)C
InChIInChI=1S/C12H27NS/c1-6-11(4)14-12(5)9-13-8-7-10(2)3/h10-13H,6-9H2,1-5H3
InChIKeyXVFAEYMDJJQOOM-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.54
Rot. Bonds8

About N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine

N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine (PubChem CID 62576316) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine
PubChem CID62576316
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC NameN-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine
SMILESCCC(C)SC(C)CNCCC(C)C
InChIInChI=1S/C12H27NS/c1-6-11(4)14-12(5)9-13-8-7-10(2)3/h10-13H,6-9H2,1-5H3
InChIKeyXVFAEYMDJJQOOM-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dibromopropyl)-3-methylbutan-1-amine
CID 3089109
3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine
CID 62578838
2-N-ethyl-2-N-(2-ethylbutyl)-1-N-(3-methylbutyl)propane-1,2-diamine
CID 55197020
N-[2-(4-butan-2-ylpiperazin-1-yl)propyl]-3-methylbutan-1-amine
CID 62773868
ethane;3-methyl-N-propylbutan-1-amine
CID 142041555
N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine
CID 62583354
N-(2-cyclopropylpropyl)-3-methylbutan-1-amine
CID 115592627
3-methyl-N-(methylsulfanylmethyl)butan-1-amine
CID 156577622
3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine
CID 107782618
4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine
CID 62576731
(2S)-2-propan-2-ylsulfanylbutane
CID 92859736
1,1-difluoro-3-(3-methylbutylamino)propan-2-ol
CID 103578687

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine?
The IUPAC name of N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine (CID 62576316) is N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine.
What is the SMILES notation for N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine?
The canonical SMILES for N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine is CCC(C)SC(C)CNCCC(C)C.
What is the InChIKey of N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine?
The InChIKey is XVFAEYMDJJQOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-6-11(4)14-12(5)9-13-8-7-10(2)3/h10-13H,6-9H2,1-5H3.
What are the key properties of N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine?
N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine has a molecular weight of 217.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine is sourced from PubChem (CID 62576316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).