4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine

C13H17NO — CID 116641483

IUPAC4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine
SMILESCOCCc1ccc(C#CCCN)cc1
InChIInChI=1S/C13H17NO/c1-15-11-9-13-7-5-12(6-8-13)4-2-3-10-14/h5-8H,3,9-11,14H2,1H3
InChIKeyZDOCQRIKWNOMTI-UHFFFAOYSA-N
MW203.28 g/mol
LogP1.58
Rot. Bonds4

About 4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine

4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine (PubChem CID 116641483) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine.

Molecular Properties

Compound Name4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine
PubChem CID116641483
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine
SMILESCOCCc1ccc(C#CCCN)cc1
InChIInChI=1S/C13H17NO/c1-15-11-9-13-7-5-12(6-8-13)4-2-3-10-14/h5-8H,3,9-11,14H2,1H3
InChIKeyZDOCQRIKWNOMTI-UHFFFAOYSA-N
XLogP1.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.58
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

2-Methoxy-3-phenylpropan-1-amine
CID 45074956
3-(2-Phenylethoxy)propan-1-amine
CID 18672790
2-(2-Phenylethoxy)ethanamine
CID 18779062
4-(2-Phenylethoxy)butan-1-amine
CID 28996391
2-(2-Phenylethoxy)ethan-1-amine hydrochloride
CID 46735523
2-Methoxy-3-(4-methylphenyl)propan-1-amine hydrochloride
CID 165890246
Ethyl 2-(4-methylphenyl)ethanecarboximidate hydrochloride
CID 13430814
(2R)-1-[4-(2-methoxyethyl)phenyl]propan-2-amine
CID 57465920
1-[4-(2-Methoxyethyl)phenyl]propan-2-amine
CID 76548340
1-[2-(4-Fluorophenyl)ethoxy]ethanamine
CID 23218516
2-[2-[4-(Trifluoromethyl)phenyl]ethoxy]ethanamine
CID 94768726
(1,1-Difluoro-2-methoxyethyl)benzene;pentan-1-amine
CID 164875323

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine?
The IUPAC name of 4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine (CID 116641483) is 4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine.
What is the SMILES notation for 4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine?
The canonical SMILES for 4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine is COCCc1ccc(C#CCCN)cc1.
What is the InChIKey of 4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine?
The InChIKey is ZDOCQRIKWNOMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-15-11-9-13-7-5-12(6-8-13)4-2-3-10-14/h5-8H,3,9-11,14H2,1H3.
What are the key properties of 4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine?
4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine has a molecular weight of 203.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine is sourced from PubChem (CID 116641483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).