3-(4-ethynylphenoxy)propan-1-amine

C11H13NO — CID 138985437

IUPAC3-(4-ethynylphenoxy)propan-1-amine
SMILESC#Cc1ccc(OCCCN)cc1
InChIInChI=1S/C11H13NO/c1-2-10-4-6-11(7-5-10)13-9-3-8-12/h1,4-7H,3,8-9,12H2
InChIKeyBIJFXFUINNSFEC-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.40
Rot. Bonds4

About 3-(4-ethynylphenoxy)propan-1-amine

3-(4-ethynylphenoxy)propan-1-amine (PubChem CID 138985437) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-(4-ethynylphenoxy)propan-1-amine.

Molecular Properties

Compound Name3-(4-ethynylphenoxy)propan-1-amine
PubChem CID138985437
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-(4-ethynylphenoxy)propan-1-amine
SMILESC#Cc1ccc(OCCCN)cc1
InChIInChI=1S/C11H13NO/c1-2-10-4-6-11(7-5-10)13-9-3-8-12/h1,4-7H,3,8-9,12H2
InChIKeyBIJFXFUINNSFEC-UHFFFAOYSA-N
XLogP1.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.40
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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Related Compounds

3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine
CID 122211847
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
(4-butoxyphenyl)-(4-ethynylphenyl)diazene
CID 101121251
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
3-[4-(4-chlorophenoxy)phenoxy]propan-1-amine
CID 154815318
1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 23626178
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
3-[4-(4-chlorophenoxy)butoxy]propan-1-amine
CID 82352662
[4-(3-aminopropoxy)phenyl]methanol;hydrochloride
CID 118916202
2-[4-(2-aminoethoxy)phenoxy]ethanamine;dihydrochloride
CID 46786149
5-(4-ethynylphenoxy)pentyl-dimethyl-trimethylsilyloxysilane
CID 132596423

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynylphenoxy)propan-1-amine?
The IUPAC name of 3-(4-ethynylphenoxy)propan-1-amine (CID 138985437) is 3-(4-ethynylphenoxy)propan-1-amine.
What is the SMILES notation for 3-(4-ethynylphenoxy)propan-1-amine?
The canonical SMILES for 3-(4-ethynylphenoxy)propan-1-amine is C#Cc1ccc(OCCCN)cc1.
What is the InChIKey of 3-(4-ethynylphenoxy)propan-1-amine?
The InChIKey is BIJFXFUINNSFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-10-4-6-11(7-5-10)13-9-3-8-12/h1,4-7H,3,8-9,12H2.
What are the key properties of 3-(4-ethynylphenoxy)propan-1-amine?
3-(4-ethynylphenoxy)propan-1-amine has a molecular weight of 175.23 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynylphenoxy)propan-1-amine is sourced from PubChem (CID 138985437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).