N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine

C14H20FN3 — CID 71168011

IUPACN-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine
SMILESCc1cncn1CCCNCC1=CCC(F)C=C1
InChIInChI=1S/C14H20FN3/c1-12-9-17-11-18(12)8-2-7-16-10-13-3-5-14(15)6-4-13/h3-5,9,11,14,16H,2,6-8,10H2,1H3
InChIKeyARFMDKKWWXWMJG-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.40
Rot. Bonds6

About N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine

N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine (PubChem CID 71168011) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine
PubChem CID71168011
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC NameN-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine
SMILESCc1cncn1CCCNCC1=CCC(F)C=C1
InChIInChI=1S/C14H20FN3/c1-12-9-17-11-18(12)8-2-7-16-10-13-3-5-14(15)6-4-13/h3-5,9,11,14,16H,2,6-8,10H2,1H3
InChIKeyARFMDKKWWXWMJG-UHFFFAOYSA-N
XLogP2.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine?
The IUPAC name of N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine (CID 71168011) is N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine.
What is the SMILES notation for N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine?
The canonical SMILES for N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine is Cc1cncn1CCCNCC1=CCC(F)C=C1.
What is the InChIKey of N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine?
The InChIKey is ARFMDKKWWXWMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3/c1-12-9-17-11-18(12)8-2-7-16-10-13-3-5-14(15)6-4-13/h3-5,9,11,14,16H,2,6-8,10H2,1H3.
What are the key properties of N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine?
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine has a molecular weight of 249.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine is sourced from PubChem (CID 71168011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).