2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline

C16H26N2 — CID 107274621

IUPAC2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline
SMILESC[C@@H]1CCC[C@H](C)N1CCCc1ccccc1N
InChIInChI=1S/C16H26N2/c1-13-7-5-8-14(2)18(13)12-6-10-15-9-3-4-11-16(15)17/h3-4,9,11,13-14H,5-8,10,12,17H2,1-2H3/t13-,14+
InChIKeyKHCDGQISDMPDMW-OKILXGFUSA-N
MW246.40 g/mol
LogP3.46
Rot. Bonds4

About 2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline

2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline (PubChem CID 107274621) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline.

Molecular Properties

Compound Name2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline
PubChem CID107274621
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline
SMILESC[C@@H]1CCC[C@H](C)N1CCCc1ccccc1N
InChIInChI=1S/C16H26N2/c1-13-7-5-8-14(2)18(13)12-6-10-15-9-3-4-11-16(15)17/h3-4,9,11,13-14H,5-8,10,12,17H2,1-2H3/t13-,14+
InChIKeyKHCDGQISDMPDMW-OKILXGFUSA-N
XLogP3.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline
CID 107274411
2-(3-piperidin-1-ylpropyl)aniline
CID 28721004
2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]aniline
CID 83227586
2-[3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propyl]aniline
CID 107274456
2-[3-(4-ethoxypiperidin-1-yl)propyl]aniline
CID 107274331
[2-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]methanamine
CID 15121448
2-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline
CID 107274590
2-[2-(2,4-dimethylpiperidin-1-yl)ethyl]aniline
CID 62496588
3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-amine
CID 7176132
2-(2-aminophenyl)-N-(2,6-dimethylpiperidin-1-yl)acetamide
CID 83012801
2-[2-(3-methylpyrrolidin-1-yl)ethyl]aniline
CID 62497247
3-[(2,6-dimethylpiperidin-1-yl)methyl]naphthalen-2-amine
CID 61213687

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline?
The IUPAC name of 2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline (CID 107274621) is 2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline.
What is the SMILES notation for 2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline?
The canonical SMILES for 2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline is C[C@@H]1CCC[C@H](C)N1CCCc1ccccc1N.
What is the InChIKey of 2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline?
The InChIKey is KHCDGQISDMPDMW-OKILXGFUSA-N. The full InChI is InChI=1S/C16H26N2/c1-13-7-5-8-14(2)18(13)12-6-10-15-9-3-4-11-16(15)17/h3-4,9,11,13-14H,5-8,10,12,17H2,1-2H3/t13-,14+.
What are the key properties of 2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline?
2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline has a molecular weight of 246.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline is sourced from PubChem (CID 107274621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).