4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline

C15H21N3O — CID 123332046

IUPAC4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline
SMILES[H]/N=C(\C=C)N1CCCC(COc2ccc(N)cc2)C1
InChIInChI=1S/C15H21N3O/c1-2-15(17)18-9-3-4-12(10-18)11-19-14-7-5-13(16)6-8-14/h2,5-8,12,17H,1,3-4,9-11,16H2/b17-15+
InChIKeyKTLKRNQDNHCHSJ-BMRADRMJSA-N
MW259.35 g/mol
LogP2.52
Rot. Bonds4

About 4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline

4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline (PubChem CID 123332046) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline.

Molecular Properties

Compound Name4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline
PubChem CID123332046
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline
SMILES[H]/N=C(\C=C)N1CCCC(COc2ccc(N)cc2)C1
InChIInChI=1S/C15H21N3O/c1-2-15(17)18-9-3-4-12(10-18)11-19-14-7-5-13(16)6-8-14/h2,5-8,12,17H,1,3-4,9-11,16H2/b17-15+
InChIKeyKTLKRNQDNHCHSJ-BMRADRMJSA-N
XLogP2.52
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
cyclopropyl-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 110638549
1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 142125033
2-[4-(cyclobutylmethoxy)phenyl]ethanimidamide
CID 65458060
3-(4-aminophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107209724
2-(5-aminotetrazol-1-yl)-1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 91842144
1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 123907463
4-[[(3R)-1-methylpiperidin-3-yl]methoxy]phenol
CID 165429310
[2-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 70709054
3-methoxy-1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 70716586
(6-amino-3-pyridinyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 70772604
1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 95862503

Frequently Asked Questions

What is the IUPAC name of 4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline?
The IUPAC name of 4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline (CID 123332046) is 4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline.
What is the SMILES notation for 4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline?
The canonical SMILES for 4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline is [H]/N=C(\C=C)N1CCCC(COc2ccc(N)cc2)C1.
What is the InChIKey of 4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline?
The InChIKey is KTLKRNQDNHCHSJ-BMRADRMJSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-15(17)18-9-3-4-12(10-18)11-19-14-7-5-13(16)6-8-14/h2,5-8,12,17H,1,3-4,9-11,16H2/b17-15+.
What are the key properties of 4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline?
4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline has a molecular weight of 259.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-prop-2-enimidoylpiperidin-3-yl)methoxy]aniline is sourced from PubChem (CID 123332046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).