2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine

C13H20IN3 — CID 66094994

IUPAC2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine
SMILESCN1CCC(CNc2ccc(N)cc2I)CC1
InChIInChI=1S/C13H20IN3/c1-17-6-4-10(5-7-17)9-16-13-3-2-11(15)8-12(13)14/h2-3,8,10,16H,4-7,9,15H2,1H3
InChIKeyFXDRFYKJWYEVTR-UHFFFAOYSA-N
MW345.23 g/mol
LogP2.63
Rot. Bonds3

About 2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine

2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine (PubChem CID 66094994) has the molecular formula C13H20IN3 and a molecular weight of 345.23 g/mol. Its IUPAC name is 2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine
PubChem CID66094994
Molecular FormulaC13H20IN3
Molecular Weight345.23 g/mol
Exact Mass345.07
IUPAC Name2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine
SMILESCN1CCC(CNc2ccc(N)cc2I)CC1
InChIInChI=1S/C13H20IN3/c1-17-6-4-10(5-7-17)9-16-13-3-2-11(15)8-12(13)14/h2-3,8,10,16H,4-7,9,15H2,1H3
InChIKeyFXDRFYKJWYEVTR-UHFFFAOYSA-N
XLogP2.63
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-2-iodoanilino)methyl]cyclobutan-1-ol
CID 66094201
2-chloro-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62654344
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79893362
4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62658637
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890123
methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
CID 114516560
2,5-dichloro-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 104726497
1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine
CID 103460116
5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzamide
CID 114516569
4-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516573
5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine
CID 80739096
4-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-4,5-diamine
CID 82237182

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine (CID 66094994) is 2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine is CN1CCC(CNc2ccc(N)cc2I)CC1.
What is the InChIKey of 2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine?
The InChIKey is FXDRFYKJWYEVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3/c1-17-6-4-10(5-7-17)9-16-13-3-2-11(15)8-12(13)14/h2-3,8,10,16H,4-7,9,15H2,1H3.
What are the key properties of 2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine?
2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine has a molecular weight of 345.23 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 66094994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).