3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine

C8H16ClNS — CID 106437778

IUPAC3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
SMILESCSCCCNCC(C)=CCl
InChIInChI=1S/C8H16ClNS/c1-8(6-9)7-10-4-3-5-11-2/h6,10H,3-5,7H2,1-2H3
InChIKeyQYLNBFQBRNIHBR-UHFFFAOYSA-N
MW193.74 g/mol
LogP2.47
Rot. Bonds6

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

3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine (PubChem CID 106437778) has the molecular formula C8H16ClNS and a molecular weight of 193.74 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
PubChem CID106437778
Molecular FormulaC8H16ClNS
Molecular Weight193.74 g/mol
Exact Mass193.07
IUPAC Name3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
SMILESCSCCCNCC(C)=CCl
InChIInChI=1S/C8H16ClNS/c1-8(6-9)7-10-4-3-5-11-2/h6,10H,3-5,7H2,1-2H3
InChIKeyQYLNBFQBRNIHBR-UHFFFAOYSA-N
XLogP2.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.74
LogP ≤ 52.47
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

3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 106437777
N-(3-chloro-2-methylprop-2-enyl)-N',N'-dimethylpropane-1,3-diamine
CID 106437388
2-chloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63966036
(E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine
CID 115639100
N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine
CID 106438114
3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine
CID 106547202
3-[(3-chloro-2-methylprop-2-enyl)amino]propanamide
CID 106437480
N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide
CID 63964920
2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol
CID 66169425
N-cycloheptyl-2-(3-methylsulfanylpropylamino)acetamide
CID 63964270
2-(3-methylsulfanylpropylamino)ethanethiol
CID 130737120
3-chloro-N-(cyclopropylmethyl)-2-methylprop-2-en-1-amine
CID 106437274

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine?
The IUPAC name of 3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine (CID 106437778) is 3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine?
The canonical SMILES for 3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine is CSCCCNCC(C)=CCl.
What is the InChIKey of 3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine?
The InChIKey is QYLNBFQBRNIHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNS/c1-8(6-9)7-10-4-3-5-11-2/h6,10H,3-5,7H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine?
3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine has a molecular weight of 193.74 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine is sourced from PubChem (CID 106437778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).