3-[1-(4-aminobutyl)piperidin-4-yl]aniline

C15H25N3 — CID 54467762

IUPAC3-[1-(4-aminobutyl)piperidin-4-yl]aniline
SMILESNCCCCN1CCC(c2cccc(N)c2)CC1
InChIInChI=1S/C15H25N3/c16-8-1-2-9-18-10-6-13(7-11-18)14-4-3-5-15(17)12-14/h3-5,12-13H,1-2,6-11,16-17H2
InChIKeyXGDSFYMHDQHCMR-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.19
Rot. Bonds5

About 3-[1-(4-aminobutyl)piperidin-4-yl]aniline

3-[1-(4-aminobutyl)piperidin-4-yl]aniline (PubChem CID 54467762) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 3-[1-(4-aminobutyl)piperidin-4-yl]aniline.

Molecular Properties

Compound Name3-[1-(4-aminobutyl)piperidin-4-yl]aniline
PubChem CID54467762
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name3-[1-(4-aminobutyl)piperidin-4-yl]aniline
SMILESNCCCCN1CCC(c2cccc(N)c2)CC1
InChIInChI=1S/C15H25N3/c16-8-1-2-9-18-10-6-13(7-11-18)14-4-3-5-15(17)12-14/h3-5,12-13H,1-2,6-11,16-17H2
InChIKeyXGDSFYMHDQHCMR-UHFFFAOYSA-N
XLogP2.19
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-aminobutyl)piperidin-4-yl]aniline?
The IUPAC name of 3-[1-(4-aminobutyl)piperidin-4-yl]aniline (CID 54467762) is 3-[1-(4-aminobutyl)piperidin-4-yl]aniline.
What is the SMILES notation for 3-[1-(4-aminobutyl)piperidin-4-yl]aniline?
The canonical SMILES for 3-[1-(4-aminobutyl)piperidin-4-yl]aniline is NCCCCN1CCC(c2cccc(N)c2)CC1.
What is the InChIKey of 3-[1-(4-aminobutyl)piperidin-4-yl]aniline?
The InChIKey is XGDSFYMHDQHCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c16-8-1-2-9-18-10-6-13(7-11-18)14-4-3-5-15(17)12-14/h3-5,12-13H,1-2,6-11,16-17H2.
What are the key properties of 3-[1-(4-aminobutyl)piperidin-4-yl]aniline?
3-[1-(4-aminobutyl)piperidin-4-yl]aniline has a molecular weight of 247.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-aminobutyl)piperidin-4-yl]aniline is sourced from PubChem (CID 54467762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).