N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine

C15H21N — CID 114415108

IUPACN-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H21N/c1-7-13(5)16-14(6)15-11(3)8-10(2)9-12(15)4/h1,8-9,13-14,16H,2-6H3
InChIKeyVQWYXDMDSFHRPK-UHFFFAOYSA-N
MW215.34 g/mol
LogP3.28
Rot. Bonds3

About N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine

N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine (PubChem CID 114415108) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine
PubChem CID114415108
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC NameN-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H21N/c1-7-13(5)16-14(6)15-11(3)8-10(2)9-12(15)4/h1,8-9,13-14,16H,2-6H3
InChIKeyVQWYXDMDSFHRPK-UHFFFAOYSA-N
XLogP3.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4,6-trimethylphenyl)ethyl]propan-2-amine
CID 43190075
N-methyl-1-(2,4,6-trimethylphenyl)ethanamine
CID 16770838
(1R)-1-(4-fluorophenyl)-N-[1-(2,4,6-trimethylphenyl)ethyl]ethanamine
CID 81351118
(1S)-1-(4-bromophenyl)-N-[1-(2,4,6-trimethylphenyl)ethyl]ethanamine
CID 81356704
(1R)-1-(2-chlorophenyl)-N-[1-(2,4,6-trimethylphenyl)ethyl]ethanamine
CID 81375595
N-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine
CID 114415397
2-[1-(2,4,6-trimethylphenyl)ethylamino]butan-1-ol
CID 43207150
(1S)-1-(3-methylphenyl)-N-[1-(2,4,6-trimethylphenyl)ethyl]ethanamine
CID 81367068
1-methyl-4-propan-2-ylbenzene;1,3,5-trimethyl-2-propan-2-ylbenzene
CID 165068605
N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine
CID 114415987
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(2,4,6-trimethylphenyl)ethanamine
CID 79231064
N-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]formamide
CID 15469540

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine?
The IUPAC name of N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine (CID 114415108) is N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine.
What is the SMILES notation for N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine?
The canonical SMILES for N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine is C#CC(C)NC(C)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine?
The InChIKey is VQWYXDMDSFHRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N/c1-7-13(5)16-14(6)15-11(3)8-10(2)9-12(15)4/h1,8-9,13-14,16H,2-6H3.
What are the key properties of N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine?
N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine has a molecular weight of 215.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine is sourced from PubChem (CID 114415108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).