2-(azocan-1-yl)benzenecarboximidamide

C14H21N3 — CID 28801457

IUPAC2-(azocan-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1N1CCCCCCC1
InChIInChI=1S/C14H21N3/c15-14(16)12-8-4-5-9-13(12)17-10-6-2-1-3-7-11-17/h4-5,8-9H,1-3,6-7,10-11H2,(H3,15,16)
InChIKeyPSDRCYHZOMNCFW-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.74
Rot. Bonds2

About 2-(azocan-1-yl)benzenecarboximidamide

2-(azocan-1-yl)benzenecarboximidamide (PubChem CID 28801457) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(azocan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-(azocan-1-yl)benzenecarboximidamide
PubChem CID28801457
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-(azocan-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1N1CCCCCCC1
InChIInChI=1S/C14H21N3/c15-14(16)12-8-4-5-9-13(12)17-10-6-2-1-3-7-11-17/h4-5,8-9H,1-3,6-7,10-11H2,(H3,15,16)
InChIKeyPSDRCYHZOMNCFW-UHFFFAOYSA-N
XLogP2.74
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)benzenecarboximidamide?
The IUPAC name of 2-(azocan-1-yl)benzenecarboximidamide (CID 28801457) is 2-(azocan-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-(azocan-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-(azocan-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccccc1N1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-yl)benzenecarboximidamide?
The InChIKey is PSDRCYHZOMNCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c15-14(16)12-8-4-5-9-13(12)17-10-6-2-1-3-7-11-17/h4-5,8-9H,1-3,6-7,10-11H2,(H3,15,16).
What are the key properties of 2-(azocan-1-yl)benzenecarboximidamide?
2-(azocan-1-yl)benzenecarboximidamide has a molecular weight of 231.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 28801457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).