3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine

C10H21NS — CID 114472314

IUPAC3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine
SMILESC=C(C)CCNCC(C)CSC
InChIInChI=1S/C10H21NS/c1-9(2)5-6-11-7-10(3)8-12-4/h10-11H,1,5-8H2,2-4H3
InChIKeyPHFBPGGDYCEHMZ-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.54
Rot. Bonds7

About 3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine

3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine (PubChem CID 114472314) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine
PubChem CID114472314
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine
SMILESC=C(C)CCNCC(C)CSC
InChIInChI=1S/C10H21NS/c1-9(2)5-6-11-7-10(3)8-12-4/h10-11H,1,5-8H2,2-4H3
InChIKeyPHFBPGGDYCEHMZ-UHFFFAOYSA-N
XLogP2.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 106429265
2-methyl-N-[(2-methyl-3H-thiophen-2-yl)methyl]propan-1-amine
CID 57186297
N-(3-methylsulfanylpropyl)but-3-en-1-amine
CID 57591259
2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63967567
N-(3-methylsulfanylpropyl)pent-4-en-1-amine
CID 64315148
(2R)-N-(2,3-dihydrothiophen-3-ylmethyl)butan-2-amine
CID 66612967
N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine
CID 79179493
(3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
CID 88539134
(3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine
CID 89062407
N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine
CID 89177780
(3S)-2-methyl-5-methylsulfanyl-N-propylpent-1-en-3-amine
CID 89375942
(3S)-2-methyl-5-methylsulfanyl-N-pentylpent-1-en-3-amine
CID 89733499

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine?
The IUPAC name of 3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine (CID 114472314) is 3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine?
The canonical SMILES for 3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine is C=C(C)CCNCC(C)CSC.
What is the InChIKey of 3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine?
The InChIKey is PHFBPGGDYCEHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-9(2)5-6-11-7-10(3)8-12-4/h10-11H,1,5-8H2,2-4H3.
What are the key properties of 3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine?
3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine has a molecular weight of 187.35 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-3-methylsulfanylpropyl)but-3-en-1-amine is sourced from PubChem (CID 114472314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).