N-benzyl-1-prop-2-ynoxybutan-2-amine

C14H19NO — CID 11687177

IUPACN-benzyl-1-prop-2-ynoxybutan-2-amine
SMILESC#CCOCC(CC)NCc1ccccc1
InChIInChI=1S/C14H19NO/c1-3-10-16-12-14(4-2)15-11-13-8-6-5-7-9-13/h1,5-9,14-15H,4,10-12H2,2H3
InChIKeyDBVOBPGQFBNACQ-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.20
Rot. Bonds7

About N-benzyl-1-prop-2-ynoxybutan-2-amine

N-benzyl-1-prop-2-ynoxybutan-2-amine (PubChem CID 11687177) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is N-benzyl-1-prop-2-ynoxybutan-2-amine.

Molecular Properties

Compound NameN-benzyl-1-prop-2-ynoxybutan-2-amine
PubChem CID11687177
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC NameN-benzyl-1-prop-2-ynoxybutan-2-amine
SMILESC#CCOCC(CC)NCc1ccccc1
InChIInChI=1S/C14H19NO/c1-3-10-16-12-14(4-2)15-11-13-8-6-5-7-9-13/h1,5-9,14-15H,4,10-12H2,2H3
InChIKeyDBVOBPGQFBNACQ-UHFFFAOYSA-N
XLogP2.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-prop-2-ynoxybutan-2-amine?
The IUPAC name of N-benzyl-1-prop-2-ynoxybutan-2-amine (CID 11687177) is N-benzyl-1-prop-2-ynoxybutan-2-amine.
What is the SMILES notation for N-benzyl-1-prop-2-ynoxybutan-2-amine?
The canonical SMILES for N-benzyl-1-prop-2-ynoxybutan-2-amine is C#CCOCC(CC)NCc1ccccc1.
What is the InChIKey of N-benzyl-1-prop-2-ynoxybutan-2-amine?
The InChIKey is DBVOBPGQFBNACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-3-10-16-12-14(4-2)15-11-13-8-6-5-7-9-13/h1,5-9,14-15H,4,10-12H2,2H3.
What are the key properties of N-benzyl-1-prop-2-ynoxybutan-2-amine?
N-benzyl-1-prop-2-ynoxybutan-2-amine has a molecular weight of 217.31 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-prop-2-ynoxybutan-2-amine is sourced from PubChem (CID 11687177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).