N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine

C17H26N2 — CID 79481776

IUPACN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine
SMILESCCC(C)CN(CC)Cc1ccccc1C#CCN
InChIInChI=1S/C17H26N2/c1-4-15(3)13-19(5-2)14-17-10-7-6-9-16(17)11-8-12-18/h6-7,9-10,15H,4-5,12-14,18H2,1-3H3
InChIKeyOSDSZYAWHREKJE-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.86
Rot. Bonds6

About N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine (PubChem CID 79481776) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine
PubChem CID79481776
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine
SMILESCCC(C)CN(CC)Cc1ccccc1C#CCN
InChIInChI=1S/C17H26N2/c1-4-15(3)13-19(5-2)14-17-10-7-6-9-16(17)11-8-12-18/h6-7,9-10,15H,4-5,12-14,18H2,1-3H3
InChIKeyOSDSZYAWHREKJE-UHFFFAOYSA-N
XLogP2.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine?
The IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine (CID 79481776) is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine.
What is the SMILES notation for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine?
The canonical SMILES for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine is CCC(C)CN(CC)Cc1ccccc1C#CCN.
What is the InChIKey of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine?
The InChIKey is OSDSZYAWHREKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-4-15(3)13-19(5-2)14-17-10-7-6-9-16(17)11-8-12-18/h6-7,9-10,15H,4-5,12-14,18H2,1-3H3.
What are the key properties of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine?
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine has a molecular weight of 258.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine is sourced from PubChem (CID 79481776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).