1-ethoxy-4-phenylbut-3-yn-2-amine

C12H15NO — CID 130700477

IUPAC1-ethoxy-4-phenylbut-3-yn-2-amine
SMILESCCOCC(N)C#Cc1ccccc1
InChIInChI=1S/C12H15NO/c1-2-14-10-12(13)9-8-11-6-4-3-5-7-11/h3-7,12H,2,10,13H2,1H3
InChIKeySTODFBYSBINAIT-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.40
Rot. Bonds3

About 1-ethoxy-4-phenylbut-3-yn-2-amine

1-ethoxy-4-phenylbut-3-yn-2-amine (PubChem CID 130700477) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-ethoxy-4-phenylbut-3-yn-2-amine.

Molecular Properties

Compound Name1-ethoxy-4-phenylbut-3-yn-2-amine
PubChem CID130700477
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-ethoxy-4-phenylbut-3-yn-2-amine
SMILESCCOCC(N)C#Cc1ccccc1
InChIInChI=1S/C12H15NO/c1-2-14-10-12(13)9-8-11-6-4-3-5-7-11/h3-7,12H,2,10,13H2,1H3
InChIKeySTODFBYSBINAIT-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
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

(3-ethoxy-5-phenylpenta-1,4-diynyl)benzene
CID 10730067
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
3-amino-5-phenylpent-4-ynoic acid
CID 22602696
1-(4-benzylphenyl)pent-1-yn-3-amine
CID 106226356
carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene
CID 11329316
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
1-ethoxy-3-phenylsulfanylpropan-2-amine
CID 79573957
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine
CID 106225748
1-methoxy-N-methyl-4-phenylbut-3-yn-2-amine
CID 130664194
3-fluorohex-1-ynylbenzene
CID 135044273
(2S)-6-phenylhex-5-yn-2-amine
CID 71351501

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-phenylbut-3-yn-2-amine?
The IUPAC name of 1-ethoxy-4-phenylbut-3-yn-2-amine (CID 130700477) is 1-ethoxy-4-phenylbut-3-yn-2-amine.
What is the SMILES notation for 1-ethoxy-4-phenylbut-3-yn-2-amine?
The canonical SMILES for 1-ethoxy-4-phenylbut-3-yn-2-amine is CCOCC(N)C#Cc1ccccc1.
What is the InChIKey of 1-ethoxy-4-phenylbut-3-yn-2-amine?
The InChIKey is STODFBYSBINAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-14-10-12(13)9-8-11-6-4-3-5-7-11/h3-7,12H,2,10,13H2,1H3.
What are the key properties of 1-ethoxy-4-phenylbut-3-yn-2-amine?
1-ethoxy-4-phenylbut-3-yn-2-amine has a molecular weight of 189.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-phenylbut-3-yn-2-amine is sourced from PubChem (CID 130700477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).