4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline

C15H22N2 — CID 101092774

IUPAC4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline
SMILESC=CC[C@H]1C[C@H](Cc2ccc(N)cc2)CCN1
InChIInChI=1S/C15H22N2/c1-2-3-15-11-13(8-9-17-15)10-12-4-6-14(16)7-5-12/h2,4-7,13,15,17H,1,3,8-11,16H2/t13-,15-/m0/s1
InChIKeyCQZKJCIQOHJRCH-ZFWWWQNUSA-N
MW230.36 g/mol
LogP2.76
Rot. Bonds4

About 4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline

4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline (PubChem CID 101092774) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline
PubChem CID101092774
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline
SMILESC=CC[C@H]1C[C@H](Cc2ccc(N)cc2)CCN1
InChIInChI=1S/C15H22N2/c1-2-3-15-11-13(8-9-17-15)10-12-4-6-14(16)7-5-12/h2,4-7,13,15,17H,1,3,8-11,16H2/t13-,15-/m0/s1
InChIKeyCQZKJCIQOHJRCH-ZFWWWQNUSA-N
XLogP2.76
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline?
The IUPAC name of 4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline (CID 101092774) is 4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline.
What is the SMILES notation for 4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline?
The canonical SMILES for 4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline is C=CC[C@H]1C[C@H](Cc2ccc(N)cc2)CCN1.
What is the InChIKey of 4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline?
The InChIKey is CQZKJCIQOHJRCH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H22N2/c1-2-3-15-11-13(8-9-17-15)10-12-4-6-14(16)7-5-12/h2,4-7,13,15,17H,1,3,8-11,16H2/t13-,15-/m0/s1.
What are the key properties of 4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline?
4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline has a molecular weight of 230.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-2-prop-2-enylpiperidin-4-yl]methyl]aniline is sourced from PubChem (CID 101092774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).