4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline

C14H22N2 — CID 1084714

IUPAC4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline
SMILESC[C@@H]1CCC[C@H](C)N1Cc1ccc(N)cc1
InChIInChI=1S/C14H22N2/c1-11-4-3-5-12(2)16(11)10-13-6-8-14(15)9-7-13/h6-9,11-12H,3-5,10,15H2,1-2H3/t11-,12+
InChIKeyOXTPGYNBWHJWOR-TXEJJXNPSA-N
MW218.34 g/mol
LogP3.03
Rot. Bonds2

About 4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline

4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline (PubChem CID 1084714) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline
PubChem CID1084714
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline
SMILESC[C@@H]1CCC[C@H](C)N1Cc1ccc(N)cc1
InChIInChI=1S/C14H22N2/c1-11-4-3-5-12(2)16(11)10-13-6-8-14(15)9-7-13/h6-9,11-12H,3-5,10,15H2,1-2H3/t11-,12+
InChIKeyOXTPGYNBWHJWOR-TXEJJXNPSA-N
XLogP3.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline?
The IUPAC name of 4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline (CID 1084714) is 4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline?
The canonical SMILES for 4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline is C[C@@H]1CCC[C@H](C)N1Cc1ccc(N)cc1.
What is the InChIKey of 4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline?
The InChIKey is OXTPGYNBWHJWOR-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H22N2/c1-11-4-3-5-12(2)16(11)10-13-6-8-14(15)9-7-13/h6-9,11-12H,3-5,10,15H2,1-2H3/t11-,12+.
What are the key properties of 4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline?
4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline has a molecular weight of 218.34 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline is sourced from PubChem (CID 1084714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).