4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline

C15H23N3O — CID 61312636

IUPAC4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(CC3CCOC3)CC2)cc1
InChIInChI=1S/C15H23N3O/c16-14-1-3-15(4-2-14)18-8-6-17(7-9-18)11-13-5-10-19-12-13/h1-4,13H,5-12,16H2
InChIKeyVCTVWBJMQZJOFG-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.43
Rot. Bonds3

About 4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline

4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline (PubChem CID 61312636) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline
PubChem CID61312636
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(CC3CCOC3)CC2)cc1
InChIInChI=1S/C15H23N3O/c16-14-1-3-15(4-2-14)18-8-6-17(7-9-18)11-13-5-10-19-12-13/h1-4,13H,5-12,16H2
InChIKeyVCTVWBJMQZJOFG-UHFFFAOYSA-N
XLogP1.43
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyridin-2-amine
CID 61312836
1-(2,6-dimethyl-4-pyridinyl)-4-[[(3S)-oxolan-3-yl]methyl]piperazine
CID 99932126
2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile
CID 133335940
6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinazoline
CID 126894285
1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine
CID 121246925
5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102561547
1-(oxolan-3-ylmethyl)pyrrolidine
CID 66580688
3-[(4-phenylpiperazin-1-yl)methyl]oxan-4-amine
CID 103058461
4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
CID 133335948
1-(3-bromo-2-pyridinyl)-4-[[(3R)-oxolan-3-yl]methyl]piperazine
CID 124842283
ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline
CID 156797075
4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline
CID 177362384

Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline?
The IUPAC name of 4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline (CID 61312636) is 4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline is Nc1ccc(N2CCN(CC3CCOC3)CC2)cc1.
What is the InChIKey of 4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline?
The InChIKey is VCTVWBJMQZJOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c16-14-1-3-15(4-2-14)18-8-6-17(7-9-18)11-13-5-10-19-12-13/h1-4,13H,5-12,16H2.
What are the key properties of 4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline?
4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline has a molecular weight of 261.37 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 61312636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).