N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine

C13H25NO — CID 106229882

IUPACN-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCCOCCC(C)C
InChIInChI=1S/C13H25NO/c1-5-7-13(6-2)14-9-11-15-10-8-12(3)4/h2,12-14H,5,7-11H2,1,3-4H3
InChIKeyKTOMSVGVUTYUCS-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.44
Rot. Bonds9

About N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine

N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine (PubChem CID 106229882) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine
PubChem CID106229882
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC NameN-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCCOCCC(C)C
InChIInChI=1S/C13H25NO/c1-5-7-13(6-2)14-9-11-15-10-8-12(3)4/h2,12-14H,5,7-11H2,1,3-4H3
InChIKeyKTOMSVGVUTYUCS-UHFFFAOYSA-N
XLogP2.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.44
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

ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate
CID 106231895
N-(2-methylpropyl)hex-1-yn-3-amine
CID 107234224
4-(3-methylbutoxy)-2-(propylamino)butanenitrile
CID 63029560
N-hex-1-yn-3-yldecan-1-amine
CID 106226428
N-hex-1-yn-3-yloctan-1-amine
CID 106225987
N-[2-[2-(3-methylbutoxy)ethoxy]ethyl]propan-2-amine;molecular hydrogen
CID 171507882
N'-tert-butyl-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106226213
N-(2-propoxyethyl)pent-4-yn-2-amine
CID 106452525
N-[2-(3-methylbutoxy)ethyl]but-3-yn-1-amine
CID 63656269
N-[2-(3-methoxypropoxy)ethyl]pent-1-yn-3-amine
CID 106229065
2-N-[2-(3-methylbutoxy)ethyl]propane-1,2-diamine
CID 103389691
1-bromo-N-[2-(3-methylbutoxy)ethyl]propan-2-amine
CID 107859702

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine (CID 106229882) is N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine is C#CC(CCC)NCCOCCC(C)C.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine?
The InChIKey is KTOMSVGVUTYUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-5-7-13(6-2)14-9-11-15-10-8-12(3)4/h2,12-14H,5,7-11H2,1,3-4H3.
What are the key properties of N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine?
N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine has a molecular weight of 211.35 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine is sourced from PubChem (CID 106229882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).