4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline

C15H23N3 — CID 142621533

IUPAC4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline
SMILESCc1cc(N)ccc1N1CCC(N2CCC2)CC1
InChIInChI=1S/C15H23N3/c1-12-11-13(16)3-4-15(12)18-9-5-14(6-10-18)17-7-2-8-17/h3-4,11,14H,2,5-10,16H2,1H3
InChIKeyZKSNVBWQWSDZOX-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.25
Rot. Bonds2

About 4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline

4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline (PubChem CID 142621533) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline.

Molecular Properties

Compound Name4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline
PubChem CID142621533
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline
SMILESCc1cc(N)ccc1N1CCC(N2CCC2)CC1
InChIInChI=1S/C15H23N3/c1-12-11-13(16)3-4-15(12)18-9-5-14(6-10-18)17-7-2-8-17/h3-4,11,14H,2,5-10,16H2,1H3
InChIKeyZKSNVBWQWSDZOX-UHFFFAOYSA-N
XLogP2.25
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline?
The IUPAC name of 4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline (CID 142621533) is 4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline.
What is the SMILES notation for 4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline?
The canonical SMILES for 4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline is Cc1cc(N)ccc1N1CCC(N2CCC2)CC1.
What is the InChIKey of 4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline?
The InChIKey is ZKSNVBWQWSDZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-12-11-13(16)3-4-15(12)18-9-5-14(6-10-18)17-7-2-8-17/h3-4,11,14H,2,5-10,16H2,1H3.
What are the key properties of 4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline?
4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline has a molecular weight of 245.37 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline is sourced from PubChem (CID 142621533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).