N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine

C14H19NS — CID 104811494

IUPACN-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine
SMILESCC#CCCSc1cccc(CNCC)c1
InChIInChI=1S/C14H19NS/c1-3-5-6-10-16-14-9-7-8-13(11-14)12-15-4-2/h7-9,11,15H,4,6,10,12H2,1-2H3
InChIKeyJVJQTSSDZMRTNC-UHFFFAOYSA-N
MW233.38 g/mol
LogP3.30
Rot. Bonds6

About N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine

N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine (PubChem CID 104811494) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine
PubChem CID104811494
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC NameN-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine
SMILESCC#CCCSc1cccc(CNCC)c1
InChIInChI=1S/C14H19NS/c1-3-5-6-10-16-14-9-7-8-13(11-14)12-15-4-2/h7-9,11,15H,4,6,10,12H2,1-2H3
InChIKeyJVJQTSSDZMRTNC-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylethanamine
CID 66349608
5-[3-(ethylaminomethyl)phenyl]sulfanylpentan-1-ol
CID 66348613
2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
CID 66347852
N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine
CID 112591913
4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66347460
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348810
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225
N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66347067
4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide
CID 66349601
N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 113455926

Frequently Asked Questions

What is the IUPAC name of N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine (CID 104811494) is N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine is CC#CCCSc1cccc(CNCC)c1.
What is the InChIKey of N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine?
The InChIKey is JVJQTSSDZMRTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-3-5-6-10-16-14-9-7-8-13(11-14)12-15-4-2/h7-9,11,15H,4,6,10,12H2,1-2H3.
What are the key properties of N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine?
N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine has a molecular weight of 233.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 104811494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).