4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline

C16H25N3O — CID 171547177

IUPAC4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline
SMILESCOCC1CN(C2CCN(c3ccc(N)cc3)CC2)C1
InChIInChI=1S/C16H25N3O/c1-20-12-13-10-19(11-13)16-6-8-18(9-7-16)15-4-2-14(17)3-5-15/h2-5,13,16H,6-12,17H2,1H3
InChIKeyQNFDMSFQFJGFNT-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.82
Rot. Bonds4

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

4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline (PubChem CID 171547177) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline
PubChem CID171547177
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline
SMILESCOCC1CN(C2CCN(c3ccc(N)cc3)CC2)C1
InChIInChI=1S/C16H25N3O/c1-20-12-13-10-19(11-13)16-6-8-18(9-7-16)15-4-2-14(17)3-5-15/h2-5,13,16H,6-12,17H2,1H3
InChIKeyQNFDMSFQFJGFNT-UHFFFAOYSA-N
XLogP1.82
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline?
The IUPAC name of 4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline (CID 171547177) is 4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline.
What is the SMILES notation for 4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline?
The canonical SMILES for 4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline is COCC1CN(C2CCN(c3ccc(N)cc3)CC2)C1.
What is the InChIKey of 4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline?
The InChIKey is QNFDMSFQFJGFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-20-12-13-10-19(11-13)16-6-8-18(9-7-16)15-4-2-14(17)3-5-15/h2-5,13,16H,6-12,17H2,1H3.
What are the key properties of 4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline?
4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline has a molecular weight of 275.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]aniline is sourced from PubChem (CID 171547177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).