N-(2-phenoxyethynyl)propan-1-amine

C11H13NO — CID 67826859

IUPACN-(2-phenoxyethynyl)propan-1-amine
SMILESCCCNC#COc1ccccc1
InChIInChI=1S/C11H13NO/c1-2-8-12-9-10-13-11-6-4-3-5-7-11/h3-7,12H,2,8H2,1H3
InChIKeyXOMVRRYSKPIRSW-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.98
Rot. Bonds3

About N-(2-phenoxyethynyl)propan-1-amine

N-(2-phenoxyethynyl)propan-1-amine (PubChem CID 67826859) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is N-(2-phenoxyethynyl)propan-1-amine.

Molecular Properties

Compound NameN-(2-phenoxyethynyl)propan-1-amine
PubChem CID67826859
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC NameN-(2-phenoxyethynyl)propan-1-amine
SMILESCCCNC#COc1ccccc1
InChIInChI=1S/C11H13NO/c1-2-8-12-9-10-13-11-6-4-3-5-7-11/h3-7,12H,2,8H2,1H3
InChIKeyXOMVRRYSKPIRSW-UHFFFAOYSA-N
XLogP1.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxypent-1-yn-3-one
CID 67741683
1-phenoxy-N-propylmethanesulfonamide
CID 67759583
N-(2-phenoxyethyl)propan-1-amine
CID 6453152
methane;phenyl cyanate;propane
CID 158347144
2-oxidooxyethynoxybenzene
CID 58596642
2-methyl-2-phenoxy-N-propylbutan-1-amine
CID 62353829
2-methylhexan-2-ylperoxybenzene
CID 151514509
anisole;argon;propane
CID 165043377
4-phenoxybut-3-yn-2-ol
CID 130126710
1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate
CID 157087035
N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide
CID 175451988
N-(2-methyl-1-phenoxypropan-2-yl)tetradecan-1-amine;hydroiodide
CID 175451990

Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethynyl)propan-1-amine?
The IUPAC name of N-(2-phenoxyethynyl)propan-1-amine (CID 67826859) is N-(2-phenoxyethynyl)propan-1-amine.
What is the SMILES notation for N-(2-phenoxyethynyl)propan-1-amine?
The canonical SMILES for N-(2-phenoxyethynyl)propan-1-amine is CCCNC#COc1ccccc1.
What is the InChIKey of N-(2-phenoxyethynyl)propan-1-amine?
The InChIKey is XOMVRRYSKPIRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-8-12-9-10-13-11-6-4-3-5-7-11/h3-7,12H,2,8H2,1H3.
What are the key properties of N-(2-phenoxyethynyl)propan-1-amine?
N-(2-phenoxyethynyl)propan-1-amine has a molecular weight of 175.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethynyl)propan-1-amine is sourced from PubChem (CID 67826859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).