N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine

C15H21NS — CID 113455926

IUPACN-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine
SMILESCC#CCCSc1ccc(CNCCC)cc1
InChIInChI=1S/C15H21NS/c1-3-5-6-12-17-15-9-7-14(8-10-15)13-16-11-4-2/h7-10,16H,4,6,11-13H2,1-2H3
InChIKeyHKJZGDBGEBDXLF-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.69
Rot. Bonds7

About N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine

N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 113455926) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine
PubChem CID113455926
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC NameN-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine
SMILESCC#CCCSc1ccc(CNCCC)cc1
InChIInChI=1S/C15H21NS/c1-3-5-6-12-17-15-9-7-14(8-10-15)13-16-11-4-2/h7-10,16H,4,6,11-13H2,1-2H3
InChIKeyHKJZGDBGEBDXLF-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.69
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-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 113384839
N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine
CID 104811494
N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
CID 63805583
N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
CID 19069438
N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804498
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
N-[[4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 114531994
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807273
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
N-(pyridin-4-ylmethyl)pent-3-yn-1-amine
CID 104806169
N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine
CID 107232944

Frequently Asked Questions

What is the IUPAC name of N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine (CID 113455926) is N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine is CC#CCCSc1ccc(CNCCC)cc1.
What is the InChIKey of N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is HKJZGDBGEBDXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-3-5-6-12-17-15-9-7-14(8-10-15)13-16-11-4-2/h7-10,16H,4,6,11-13H2,1-2H3.
What are the key properties of N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine?
N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 247.41 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 113455926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).