N-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine

C13H21N3 — CID 3152363

IUPACN-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine
SMILESC1=CCC(CNCCCn2ccnc2)CC1
InChIInChI=1S/C13H21N3/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16/h1-2,8,10,12-14H,3-7,9,11H2
InChIKeyPNJMXWRDRVOQKU-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.22
Rot. Bonds6

About N-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine

N-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine (PubChem CID 3152363) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine
PubChem CID3152363
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine
SMILESC1=CCC(CNCCCn2ccnc2)CC1
InChIInChI=1S/C13H21N3/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16/h1-2,8,10,12-14H,3-7,9,11H2
InChIKeyPNJMXWRDRVOQKU-UHFFFAOYSA-N
XLogP2.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine (CID 3152363) is N-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine is C1=CCC(CNCCCn2ccnc2)CC1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine?
The InChIKey is PNJMXWRDRVOQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16/h1-2,8,10,12-14H,3-7,9,11H2.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine?
N-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine has a molecular weight of 219.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 3152363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).