1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine

C14H22IN3 — CID 66093142

IUPAC1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine
SMILESCCN1CCC(N(C)c2ccc(N)cc2I)CC1
InChIInChI=1S/C14H22IN3/c1-3-18-8-6-12(7-9-18)17(2)14-5-4-11(16)10-13(14)15/h4-5,10,12H,3,6-9,16H2,1-2H3
InChIKeyPXDFTJWQLZUAPQ-UHFFFAOYSA-N
MW359.26 g/mol
LogP2.79
Rot. Bonds3

About 1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine

1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine (PubChem CID 66093142) has the molecular formula C14H22IN3 and a molecular weight of 359.26 g/mol. Its IUPAC name is 1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine
PubChem CID66093142
Molecular FormulaC14H22IN3
Molecular Weight359.26 g/mol
Exact Mass359.09
IUPAC Name1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine
SMILESCCN1CCC(N(C)c2ccc(N)cc2I)CC1
InChIInChI=1S/C14H22IN3/c1-3-18-8-6-12(7-9-18)17(2)14-5-4-11(16)10-13(14)15/h4-5,10,12H,3,6-9,16H2,1-2H3
InChIKeyPXDFTJWQLZUAPQ-UHFFFAOYSA-N
XLogP2.79
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine (CID 66093142) is 1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine is CCN1CCC(N(C)c2ccc(N)cc2I)CC1.
What is the InChIKey of 1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine?
The InChIKey is PXDFTJWQLZUAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN3/c1-3-18-8-6-12(7-9-18)17(2)14-5-4-11(16)10-13(14)15/h4-5,10,12H,3,6-9,16H2,1-2H3.
What are the key properties of 1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine?
1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine has a molecular weight of 359.26 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 66093142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).