1-(3-but-2-ynoxyphenyl)ethanamine

C12H15NO — CID 62310517

IUPAC1-(3-but-2-ynoxyphenyl)ethanamine
SMILESCC#CCOc1cccc(C(C)N)c1
InChIInChI=1S/C12H15NO/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h5-7,9-10H,8,13H2,1-2H3
InChIKeyGLTLVPAQXGLZOX-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.11
Rot. Bonds3

About 1-(3-but-2-ynoxyphenyl)ethanamine

1-(3-but-2-ynoxyphenyl)ethanamine (PubChem CID 62310517) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(3-but-2-ynoxyphenyl)ethanamine.

Molecular Properties

Compound Name1-(3-but-2-ynoxyphenyl)ethanamine
PubChem CID62310517
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(3-but-2-ynoxyphenyl)ethanamine
SMILESCC#CCOc1cccc(C(C)N)c1
InChIInChI=1S/C12H15NO/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h5-7,9-10H,8,13H2,1-2H3
InChIKeyGLTLVPAQXGLZOX-UHFFFAOYSA-N
XLogP2.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-pent-3-ynoxyphenyl)ethanamine
CID 104805207
(1R)-1-(4-but-2-ynoxyphenyl)ethanamine
CID 63367525
(1S)-1-[3-(3-methylbutoxy)phenyl]ethanamine
CID 30071838
1-(3-ethoxyphenyl)pent-3-yn-1-amine
CID 62309982
1-but-2-ynoxy-3-methoxybenzene
CID 12759697
(1S)-1-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80698499
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
1-[3-(2,2-difluoroethoxy)phenyl]ethanamine;hydrochloride
CID 131801467
(1R)-1-[3-(4-phenylbutoxy)phenyl]ethanamine
CID 104893811
(1R)-1-[3-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 78996560

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-2-ynoxyphenyl)ethanamine?
The IUPAC name of 1-(3-but-2-ynoxyphenyl)ethanamine (CID 62310517) is 1-(3-but-2-ynoxyphenyl)ethanamine.
What is the SMILES notation for 1-(3-but-2-ynoxyphenyl)ethanamine?
The canonical SMILES for 1-(3-but-2-ynoxyphenyl)ethanamine is CC#CCOc1cccc(C(C)N)c1.
What is the InChIKey of 1-(3-but-2-ynoxyphenyl)ethanamine?
The InChIKey is GLTLVPAQXGLZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h5-7,9-10H,8,13H2,1-2H3.
What are the key properties of 1-(3-but-2-ynoxyphenyl)ethanamine?
1-(3-but-2-ynoxyphenyl)ethanamine has a molecular weight of 189.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-2-ynoxyphenyl)ethanamine is sourced from PubChem (CID 62310517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).