N-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide

C15H17NO — CID 172601240

IUPACN-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide
SMILESCC(C)C#Cc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C15H17NO/c1-11(2)3-4-12-5-9-14(10-6-12)16-15(17)13-7-8-13/h5-6,9-11,13H,7-8H2,1-2H3,(H,16,17)
InChIKeyLLZQHVSCBNHTEC-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.04
Rot. Bonds2

About N-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide

N-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide (PubChem CID 172601240) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is N-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide
PubChem CID172601240
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC NameN-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide
SMILESCC(C)C#Cc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C15H17NO/c1-11(2)3-4-12-5-9-14(10-6-12)16-15(17)13-7-8-13/h5-6,9-11,13H,7-8H2,1-2H3,(H,16,17)
InChIKeyLLZQHVSCBNHTEC-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide (CID 172601240) is N-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide is CC(C)C#Cc1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide?
The InChIKey is LLZQHVSCBNHTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-11(2)3-4-12-5-9-14(10-6-12)16-15(17)13-7-8-13/h5-6,9-11,13H,7-8H2,1-2H3,(H,16,17).
What are the key properties of N-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide?
N-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide has a molecular weight of 227.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylbut-1-ynyl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 172601240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).