4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline

C15H22IN3O2 — CID 66065862

IUPAC4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
SMILESCC1CCCCN1CCCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22IN3O2/c1-12-5-2-3-9-18(12)10-4-8-17-14-7-6-13(16)11-15(14)19(20)21/h6-7,11-12,17H,2-5,8-10H2,1H3
InChIKeyPKVZSSIQWVFGEQ-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.88
Rot. Bonds6

About 4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline

4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline (PubChem CID 66065862) has the molecular formula C15H22IN3O2 and a molecular weight of 403.26 g/mol. Its IUPAC name is 4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline.

Molecular Properties

Compound Name4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
PubChem CID66065862
Molecular FormulaC15H22IN3O2
Molecular Weight403.26 g/mol
Exact Mass403.08
IUPAC Name4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
SMILESCC1CCCCN1CCCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22IN3O2/c1-12-5-2-3-9-18(12)10-4-8-17-14-7-6-13(16)11-15(14)19(20)21/h6-7,11-12,17H,2-5,8-10H2,1H3
InChIKeyPKVZSSIQWVFGEQ-UHFFFAOYSA-N
XLogP3.88
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline?
The IUPAC name of 4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline (CID 66065862) is 4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline.
What is the SMILES notation for 4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline?
The canonical SMILES for 4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline is CC1CCCCN1CCCNc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline?
The InChIKey is PKVZSSIQWVFGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN3O2/c1-12-5-2-3-9-18(12)10-4-8-17-14-7-6-13(16)11-15(14)19(20)21/h6-7,11-12,17H,2-5,8-10H2,1H3.
What are the key properties of 4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline?
4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline has a molecular weight of 403.26 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline is sourced from PubChem (CID 66065862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).