N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine

C15H21NO2S — CID 105034083

IUPACN-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine
SMILESC#CCCCC(NCC)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H21NO2S/c1-4-6-7-11-15(16-5-2)13-9-8-10-14(12-13)19(3,17)18/h1,8-10,12,15-16H,5-7,11H2,2-3H3
InChIKeySELXKUNNHHHXCD-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.54
Rot. Bonds7

About N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine

N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine (PubChem CID 105034083) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine
PubChem CID105034083
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC NameN-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine
SMILESC#CCCCC(NCC)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H21NO2S/c1-4-6-7-11-15(16-5-2)13-9-8-10-14(12-13)19(3,17)18/h1,8-10,12,15-16H,5-7,11H2,2-3H3
InChIKeySELXKUNNHHHXCD-UHFFFAOYSA-N
XLogP2.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 115820906
N-ethyl-4-methyl-1-(3-methylsulfonylphenyl)pentan-1-amine
CID 115834610
N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 115782739
N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)pentan-1-amine
CID 115846387
N-ethyl-1-(4-methoxy-3-methylphenyl)hex-5-yn-1-amine
CID 113374381
1-(3-bromo-5-methylphenyl)-N-ethylhex-5-yn-1-amine
CID 105033647
N-ethyl-1-(5-methyl-3-pyridinyl)hex-5-yn-1-amine
CID 105179743
1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 63192449
[5,5,5-trifluoro-1-(3-methylsulfonylphenyl)pentyl]hydrazine
CID 105328847
1-(3-iodophenyl)-N-methylhex-5-yn-1-amine
CID 105034072
N,N-diethyl-3-[1-(ethylamino)propyl]benzenesulfonamide
CID 60873037
N-ethyl-1-(2-iodophenyl)hex-5-yn-1-amine
CID 105033956

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine?
The IUPAC name of N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine (CID 105034083) is N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine?
The canonical SMILES for N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine is C#CCCCC(NCC)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine?
The InChIKey is SELXKUNNHHHXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-4-6-7-11-15(16-5-2)13-9-8-10-14(12-13)19(3,17)18/h1,8-10,12,15-16H,5-7,11H2,2-3H3.
What are the key properties of N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine?
N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine has a molecular weight of 279.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine is sourced from PubChem (CID 105034083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).