N-ethyl-5-methoxy-5-methylhept-1-yn-3-amine

C11H21NO — CID 123391999

IUPACN-ethyl-5-methoxy-5-methylhept-1-yn-3-amine
SMILESC#CC(CC(C)(CC)OC)NCC
InChIInChI=1S/C11H21NO/c1-6-10(12-8-3)9-11(4,7-2)13-5/h1,10,12H,7-9H2,2-5H3
InChIKeyVHBQRCDOOMZTAP-UHFFFAOYSA-N
MW183.29 g/mol
LogP1.80
Rot. Bonds6

About N-ethyl-5-methoxy-5-methylhept-1-yn-3-amine

N-ethyl-5-methoxy-5-methylhept-1-yn-3-amine (PubChem CID 123391999) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is N-ethyl-5-methoxy-5-methylhept-1-yn-3-amine.

Molecular Properties

Compound NameN-ethyl-5-methoxy-5-methylhept-1-yn-3-amine
PubChem CID123391999
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC NameN-ethyl-5-methoxy-5-methylhept-1-yn-3-amine
SMILESC#CC(CC(C)(CC)OC)NCC
InChIInChI=1S/C11H21NO/c1-6-10(12-8-3)9-11(4,7-2)13-5/h1,10,12H,7-9H2,2-5H3
InChIKeyVHBQRCDOOMZTAP-UHFFFAOYSA-N
XLogP1.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.80
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-ethyl-5-methoxy-5-methylhept-1-yn-3-amine?
The IUPAC name of N-ethyl-5-methoxy-5-methylhept-1-yn-3-amine (CID 123391999) is N-ethyl-5-methoxy-5-methylhept-1-yn-3-amine.
What is the SMILES notation for N-ethyl-5-methoxy-5-methylhept-1-yn-3-amine?
The canonical SMILES for N-ethyl-5-methoxy-5-methylhept-1-yn-3-amine is C#CC(CC(C)(CC)OC)NCC.
What is the InChIKey of N-ethyl-5-methoxy-5-methylhept-1-yn-3-amine?
The InChIKey is VHBQRCDOOMZTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-6-10(12-8-3)9-11(4,7-2)13-5/h1,10,12H,7-9H2,2-5H3.
What are the key properties of N-ethyl-5-methoxy-5-methylhept-1-yn-3-amine?
N-ethyl-5-methoxy-5-methylhept-1-yn-3-amine has a molecular weight of 183.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-methoxy-5-methylhept-1-yn-3-amine is sourced from PubChem (CID 123391999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).