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

C9H19NS — CID 106547202

IUPAC3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine
SMILESCSCCCNCC=C(C)C
InChIInChI=1S/C9H19NS/c1-9(2)5-7-10-6-4-8-11-3/h5,10H,4,6-8H2,1-3H3
InChIKeyFRLWOPBQSRUNEA-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.30
Rot. Bonds6

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

3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine (PubChem CID 106547202) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine
PubChem CID106547202
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine
SMILESCSCCCNCC=C(C)C
InChIInChI=1S/C9H19NS/c1-9(2)5-7-10-6-4-8-11-3/h5,10H,4,6-8H2,1-3H3
InChIKeyFRLWOPBQSRUNEA-UHFFFAOYSA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.30
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

N'-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 107899865
N-(3-methylbut-2-enyl)decan-1-amine
CID 107900086
5-iodo-N-(3-methylbut-2-enyl)pentan-1-amine
CID 107901319
3-methyl-N-propylbut-2-en-1-amine
CID 55206819
3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 106437778
methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate
CID 103264046
2-[5-(3-methylbut-2-enylamino)pentyl]guanidine
CID 142908035
2-(3-methylsulfanylpropylamino)ethanethiol
CID 130737120
N-[3-(cyclopropylmethoxy)propyl]-3-methylbut-2-en-1-amine
CID 103605831
3-methyl-N-(4-phenylbutyl)but-2-en-1-amine
CID 106546944
3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]but-2-en-1-amine
CID 106546970
2-chloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63966036

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine (CID 106547202) is 3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine is CSCCCNCC=C(C)C.
What is the InChIKey of 3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine?
The InChIKey is FRLWOPBQSRUNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-9(2)5-7-10-6-4-8-11-3/h5,10H,4,6-8H2,1-3H3.
What are the key properties of 3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine?
3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine has a molecular weight of 173.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine is sourced from PubChem (CID 106547202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).