1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine

C17H25NS — CID 106426626

IUPAC1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine
SMILESC#CCSCCNC(CCCCC)c1ccccc1
InChIInChI=1S/C17H25NS/c1-3-5-7-12-17(16-10-8-6-9-11-16)18-13-15-19-14-4-2/h2,6,8-11,17-18H,3,5,7,12-15H2,1H3
InChIKeyUQIRBZJTBZKHBL-UHFFFAOYSA-N
MW275.46 g/mol
LogP4.26
Rot. Bonds10

About 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine

1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine (PubChem CID 106426626) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine.

Molecular Properties

Compound Name1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine
PubChem CID106426626
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC Name1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine
SMILESC#CCSCCNC(CCCCC)c1ccccc1
InChIInChI=1S/C17H25NS/c1-3-5-7-12-17(16-10-8-6-9-11-16)18-13-15-19-14-4-2/h2,6,8-11,17-18H,3,5,7,12-15H2,1H3
InChIKeyUQIRBZJTBZKHBL-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.26
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

3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine
CID 106426463
N-pentyl-1-phenyldecan-1-amine
CID 10380274
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 115668118
N-(1-phenylpentyl)heptan-1-amine
CID 10084030
4-(1-phenylhexylamino)butan-2-ol
CID 64910713
1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 113348660
1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 114187320
N-(2-butoxyethyl)-1-phenylhexan-1-amine
CID 63452751
N-(2,2-dimethylpropyl)-1-phenylhexan-1-amine
CID 63452356
3-(1-phenylhexylamino)propane-1,2-diol
CID 66176548
1-phenyl-N-(4-propan-2-yloxybutyl)hexan-1-amine
CID 106007749
3-methyl-4-(1-phenylhexylamino)butan-1-ol
CID 66091324

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine?
The IUPAC name of 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine (CID 106426626) is 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine.
What is the SMILES notation for 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine?
The canonical SMILES for 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine is C#CCSCCNC(CCCCC)c1ccccc1.
What is the InChIKey of 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine?
The InChIKey is UQIRBZJTBZKHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-3-5-7-12-17(16-10-8-6-9-11-16)18-13-15-19-14-4-2/h2,6,8-11,17-18H,3,5,7,12-15H2,1H3.
What are the key properties of 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine?
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine has a molecular weight of 275.46 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine is sourced from PubChem (CID 106426626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).