3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline

C14H21IN2 — CID 114591976

IUPAC3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline
SMILESCC1CC(C)C(C)N(c2ccc(N)cc2I)C1
InChIInChI=1S/C14H21IN2/c1-9-6-10(2)11(3)17(8-9)14-5-4-12(16)7-13(14)15/h4-5,7,9-11H,6,8,16H2,1-3H3
InChIKeyMBOILVXVCWJAOF-UHFFFAOYSA-N
MW344.24 g/mol
LogP3.74
Rot. Bonds1

About 3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline

3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline (PubChem CID 114591976) has the molecular formula C14H21IN2 and a molecular weight of 344.24 g/mol. Its IUPAC name is 3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline
PubChem CID114591976
Molecular FormulaC14H21IN2
Molecular Weight344.24 g/mol
Exact Mass344.07
IUPAC Name3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline
SMILESCC1CC(C)C(C)N(c2ccc(N)cc2I)C1
InChIInChI=1S/C14H21IN2/c1-9-6-10(2)11(3)17(8-9)14-5-4-12(16)7-13(14)15/h4-5,7,9-11H,6,8,16H2,1-3H3
InChIKeyMBOILVXVCWJAOF-UHFFFAOYSA-N
XLogP3.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2,3,5-trimethylpiperidin-1-yl)aniline
CID 114592015
[3-methyl-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methanamine
CID 114594256
(1R)-1-[5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanamine
CID 104939708
[3-bromo-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methanamine
CID 114592128
2-chloro-5-methyl-4-(2,3,5-trimethylpiperidin-1-yl)aniline
CID 114592004
3-chloro-N'-hydroxy-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarboximidamide
CID 114593469
3-amino-N-methyl-4-(2,3,5-trimethylpiperidin-1-yl)benzenesulfonamide
CID 114592010
1-[5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol
CID 114594058
1-(4-amino-2-iodophenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81464187
6-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)pyridin-3-amine
CID 106748120
[5-methyl-2-(2,3,5-trimethylpiperidin-1-yl)phenyl]methanol
CID 114054514
[4-chloro-2-(2,3,5-trimethylpiperidin-1-yl)phenyl]methanamine
CID 114592123

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline?
The IUPAC name of 3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline (CID 114591976) is 3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline.
What is the SMILES notation for 3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline?
The canonical SMILES for 3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline is CC1CC(C)C(C)N(c2ccc(N)cc2I)C1.
What is the InChIKey of 3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline?
The InChIKey is MBOILVXVCWJAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2/c1-9-6-10(2)11(3)17(8-9)14-5-4-12(16)7-13(14)15/h4-5,7,9-11H,6,8,16H2,1-3H3.
What are the key properties of 3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline?
3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline has a molecular weight of 344.24 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline is sourced from PubChem (CID 114591976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).