N-but-3-ynyl-3-ethylpentan-3-amine

C11H21N — CID 65039538

IUPACN-but-3-ynyl-3-ethylpentan-3-amine
SMILESC#CCCNC(CC)(CC)CC
InChIInChI=1S/C11H21N/c1-5-9-10-12-11(6-2,7-3)8-4/h1,12H,6-10H2,2-4H3
InChIKeyQOTBWPKTVKAHKO-UHFFFAOYSA-N
MW167.30 g/mol
LogP2.57
Rot. Bonds6

About N-but-3-ynyl-3-ethylpentan-3-amine

N-but-3-ynyl-3-ethylpentan-3-amine (PubChem CID 65039538) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is N-but-3-ynyl-3-ethylpentan-3-amine.

Molecular Properties

Compound NameN-but-3-ynyl-3-ethylpentan-3-amine
PubChem CID65039538
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC NameN-but-3-ynyl-3-ethylpentan-3-amine
SMILESC#CCCNC(CC)(CC)CC
InChIInChI=1S/C11H21N/c1-5-9-10-12-11(6-2,7-3)8-4/h1,12H,6-10H2,2-4H3
InChIKeyQOTBWPKTVKAHKO-UHFFFAOYSA-N
XLogP2.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-3-ethylpentan-3-amine?
The IUPAC name of N-but-3-ynyl-3-ethylpentan-3-amine (CID 65039538) is N-but-3-ynyl-3-ethylpentan-3-amine.
What is the SMILES notation for N-but-3-ynyl-3-ethylpentan-3-amine?
The canonical SMILES for N-but-3-ynyl-3-ethylpentan-3-amine is C#CCCNC(CC)(CC)CC.
What is the InChIKey of N-but-3-ynyl-3-ethylpentan-3-amine?
The InChIKey is QOTBWPKTVKAHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-5-9-10-12-11(6-2,7-3)8-4/h1,12H,6-10H2,2-4H3.
What are the key properties of N-but-3-ynyl-3-ethylpentan-3-amine?
N-but-3-ynyl-3-ethylpentan-3-amine has a molecular weight of 167.30 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-3-ethylpentan-3-amine is sourced from PubChem (CID 65039538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).