3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline

C13H19IN2O — CID 66093988

IUPAC3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline
SMILESCOCC1CCN(c2ccc(N)cc2I)CC1
InChIInChI=1S/C13H19IN2O/c1-17-9-10-4-6-16(7-5-10)13-3-2-11(15)8-12(13)14/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyYELFVANQWFNGOP-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.74
Rot. Bonds3

About 3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline

3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline (PubChem CID 66093988) has the molecular formula C13H19IN2O and a molecular weight of 346.21 g/mol. Its IUPAC name is 3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline
PubChem CID66093988
Molecular FormulaC13H19IN2O
Molecular Weight346.21 g/mol
Exact Mass346.05
IUPAC Name3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline
SMILESCOCC1CCN(c2ccc(N)cc2I)CC1
InChIInChI=1S/C13H19IN2O/c1-17-9-10-4-6-16(7-5-10)13-3-2-11(15)8-12(13)14/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyYELFVANQWFNGOP-UHFFFAOYSA-N
XLogP2.74
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline
CID 66093163
4-(4-tert-butylpiperidin-1-yl)-3-iodoaniline
CID 66095409
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]aniline
CID 63971118
2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol
CID 114796849
4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
CID 64598678
3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline
CID 66095825
1-[4-(chloromethyl)-2-methylphenyl]-4-(methoxymethyl)piperidine
CID 63972516
[2-[4-(methoxymethyl)piperidin-1-yl]-4-methylphenyl]methanamine
CID 63973998
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 63978241
1-[4-[4-(methoxymethyl)piperidin-1-yl]-3-methylphenyl]propan-2-amine
CID 63980311
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 63978435
1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine
CID 107083831

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline?
The IUPAC name of 3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline (CID 66093988) is 3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline?
The canonical SMILES for 3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline is COCC1CCN(c2ccc(N)cc2I)CC1.
What is the InChIKey of 3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline?
The InChIKey is YELFVANQWFNGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O/c1-17-9-10-4-6-16(7-5-10)13-3-2-11(15)8-12(13)14/h2-3,8,10H,4-7,9,15H2,1H3.
What are the key properties of 3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline?
3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline has a molecular weight of 346.21 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 66093988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).