3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline

C13H19IN2 — CID 62655252

IUPAC3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline
SMILESCN1CCCCC1CNc1cccc(I)c1
InChIInChI=1S/C13H19IN2/c1-16-8-3-2-7-13(16)10-15-12-6-4-5-11(14)9-12/h4-6,9,13,15H,2-3,7-8,10H2,1H3
InChIKeyHNHGEJOGVBVKGI-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.19
Rot. Bonds3

About 3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline

3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline (PubChem CID 62655252) has the molecular formula C13H19IN2 and a molecular weight of 330.21 g/mol. Its IUPAC name is 3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline
PubChem CID62655252
Molecular FormulaC13H19IN2
Molecular Weight330.21 g/mol
Exact Mass330.06
IUPAC Name3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline
SMILESCN1CCCCC1CNc1cccc(I)c1
InChIInChI=1S/C13H19IN2/c1-16-8-3-2-7-13(16)10-15-12-6-4-5-11(14)9-12/h4-6,9,13,15H,2-3,7-8,10H2,1H3
InChIKeyHNHGEJOGVBVKGI-UHFFFAOYSA-N
XLogP3.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline?
The IUPAC name of 3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline (CID 62655252) is 3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline.
What is the SMILES notation for 3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline?
The canonical SMILES for 3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline is CN1CCCCC1CNc1cccc(I)c1.
What is the InChIKey of 3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline?
The InChIKey is HNHGEJOGVBVKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2/c1-16-8-3-2-7-13(16)10-15-12-6-4-5-11(14)9-12/h4-6,9,13,15H,2-3,7-8,10H2,1H3.
What are the key properties of 3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline?
3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline has a molecular weight of 330.21 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline is sourced from PubChem (CID 62655252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).