2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol

C13H17N3O — CID 140605270

IUPAC2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol
SMILESNc1cccc(CN2CCN(C#CO)CC2)c1
InChIInChI=1S/C13H17N3O/c14-13-3-1-2-12(10-13)11-16-6-4-15(5-7-16)8-9-17/h1-3,10,17H,4-7,11,14H2
InChIKeyNUFQEFWWUYFMSS-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.68
Rot. Bonds2

About 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol

2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol (PubChem CID 140605270) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol.

Molecular Properties

Compound Name2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol
PubChem CID140605270
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol
SMILESNc1cccc(CN2CCN(C#CO)CC2)c1
InChIInChI=1S/C13H17N3O/c14-13-3-1-2-12(10-13)11-16-6-4-15(5-7-16)8-9-17/h1-3,10,17H,4-7,11,14H2
InChIKeyNUFQEFWWUYFMSS-UHFFFAOYSA-N
XLogP0.68
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(azepan-1-ylmethyl)aniline
CID 6484183
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline
CID 15495103
1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 58293892
3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline
CID 28720911
3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 135126748
ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate
CID 22330214
3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline
CID 79688073
2-[1-[(3-aminophenyl)methyl]piperidin-4-yl]acetamide
CID 54990221
3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline
CID 135127202
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline
CID 84777497

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol?
The IUPAC name of 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol (CID 140605270) is 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol.
What is the SMILES notation for 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol?
The canonical SMILES for 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol is Nc1cccc(CN2CCN(C#CO)CC2)c1.
What is the InChIKey of 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol?
The InChIKey is NUFQEFWWUYFMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-13-3-1-2-12(10-13)11-16-6-4-15(5-7-16)8-9-17/h1-3,10,17H,4-7,11,14H2.
What are the key properties of 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol?
2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol has a molecular weight of 231.30 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol is sourced from PubChem (CID 140605270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).