2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline

C11H14IN5 — CID 86910502

IUPAC2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline
SMILESCCCn1nnnc1CNc1ccccc1I
InChIInChI=1S/C11H14IN5/c1-2-7-17-11(14-15-16-17)8-13-10-6-4-3-5-9(10)12/h3-6,13H,2,7-8H2,1H3
InChIKeyOSMNLIFKGPNFTM-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.30
Rot. Bonds5

About 2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline

2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline (PubChem CID 86910502) has the molecular formula C11H14IN5 and a molecular weight of 343.17 g/mol. Its IUPAC name is 2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline
PubChem CID86910502
Molecular FormulaC11H14IN5
Molecular Weight343.17 g/mol
Exact Mass343.03
IUPAC Name2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline
SMILESCCCn1nnnc1CNc1ccccc1I
InChIInChI=1S/C11H14IN5/c1-2-7-17-11(14-15-16-17)8-13-10-6-4-3-5-9(10)12/h3-6,13H,2,7-8H2,1H3
InChIKeyOSMNLIFKGPNFTM-UHFFFAOYSA-N
XLogP2.30
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline?
The IUPAC name of 2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline (CID 86910502) is 2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline.
What is the SMILES notation for 2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline?
The canonical SMILES for 2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline is CCCn1nnnc1CNc1ccccc1I.
What is the InChIKey of 2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline?
The InChIKey is OSMNLIFKGPNFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN5/c1-2-7-17-11(14-15-16-17)8-13-10-6-4-3-5-9(10)12/h3-6,13H,2,7-8H2,1H3.
What are the key properties of 2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline?
2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline has a molecular weight of 343.17 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(1-propyltetrazol-5-yl)methyl]aniline is sourced from PubChem (CID 86910502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).