3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide

C14H21N3 — CID 66418926

IUPAC3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC)CC1Cc2ccccc21
InChIInChI=1S/C14H21N3/c1-2-17(8-7-14(15)16)10-12-9-11-5-3-4-6-13(11)12/h3-6,12H,2,7-10H2,1H3,(H3,15,16)
InChIKeyYSPSHRXPOMBBBN-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.97
Rot. Bonds6

About 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide

3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide (PubChem CID 66418926) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide
PubChem CID66418926
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC)CC1Cc2ccccc21
InChIInChI=1S/C14H21N3/c1-2-17(8-7-14(15)16)10-12-9-11-5-3-4-6-13(11)12/h3-6,12H,2,7-10H2,1H3,(H3,15,16)
InChIKeyYSPSHRXPOMBBBN-UHFFFAOYSA-N
XLogP1.97
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.97
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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Related Compounds

methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate
CID 66397204
methyl 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]acetate
CID 66394683
3-(diethylamino)propanimidamide;dihydrochloride
CID 42614718
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine
CID 66394694
3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 66419318
2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine
CID 66418374
2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid
CID 66418561
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-methyloctan-1-amine
CID 23382324
3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide
CID 66417566
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
3-[cyclopropyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]propanimidamide
CID 104768597
3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide
CID 79387749

Frequently Asked Questions

What is the IUPAC name of 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide?
The IUPAC name of 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide (CID 66418926) is 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide.
What is the SMILES notation for 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide?
The canonical SMILES for 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide is [H]/N=C(\N)CCN(CC)CC1Cc2ccccc21.
What is the InChIKey of 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide?
The InChIKey is YSPSHRXPOMBBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-2-17(8-7-14(15)16)10-12-9-11-5-3-4-6-13(11)12/h3-6,12H,2,7-10H2,1H3,(H3,15,16).
What are the key properties of 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide?
3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide has a molecular weight of 231.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide is sourced from PubChem (CID 66418926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).