N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine

C14H19NS — CID 105037585

IUPACN-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine
SMILESCC#CCCC(NC)c1ccccc1SC
InChIInChI=1S/C14H19NS/c1-4-5-6-10-13(15-2)12-9-7-8-11-14(12)16-3/h7-9,11,13,15H,6,10H2,1-3H3
InChIKeyFNDKHCANWARYSR-UHFFFAOYSA-N
MW233.38 g/mol
LogP3.47
Rot. Bonds5

About N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine

N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine (PubChem CID 105037585) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine.

Molecular Properties

Compound NameN-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine
PubChem CID105037585
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC NameN-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine
SMILESCC#CCCC(NC)c1ccccc1SC
InChIInChI=1S/C14H19NS/c1-4-5-6-10-13(15-2)12-9-7-8-11-14(12)16-3/h7-9,11,13,15H,6,10H2,1-3H3
InChIKeyFNDKHCANWARYSR-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(2-methylsulfanylphenyl)-4-phenylbutan-1-amine
CID 115849651
1-(2,6-dimethyl-3-pyridinyl)-N-methylhex-4-yn-1-amine
CID 105181422
N-methyl-1-(4-methyl-3-pyridinyl)hex-4-yn-1-amine
CID 114878134
N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine
CID 115859311
1-(2-methoxyphenyl)hex-4-ynylhydrazine
CID 105191206
1-(2-ethoxyphenyl)hex-4-ynylhydrazine
CID 105260784
N-methyl-1-quinolin-2-ylhex-4-yn-1-amine
CID 104805621
1-(2-methylphenyl)hex-4-yn-1-amine
CID 104804509
N-methyl-1-(3-methylphenyl)hex-4-yn-1-amine
CID 104804760
1-(4-ethylphenyl)-N-methylhex-4-yn-1-amine
CID 104804645
N-ethyl-1-naphthalen-1-ylhex-4-yn-1-amine
CID 104805323
1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine
CID 104806211

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine?
The IUPAC name of N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine (CID 105037585) is N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine.
What is the SMILES notation for N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine?
The canonical SMILES for N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine is CC#CCCC(NC)c1ccccc1SC.
What is the InChIKey of N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine?
The InChIKey is FNDKHCANWARYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-4-5-6-10-13(15-2)12-9-7-8-11-14(12)16-3/h7-9,11,13,15H,6,10H2,1-3H3.
What are the key properties of N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine?
N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine has a molecular weight of 233.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine is sourced from PubChem (CID 105037585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).