N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine

C14H20FN3 — CID 142002415

IUPACN-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCC1C=C(F)C=CC1CNCCCn1ccnc1
InChIInChI=1S/C14H20FN3/c1-12-9-14(15)4-3-13(12)10-16-5-2-7-18-8-6-17-11-18/h3-4,6,8-9,11-13,16H,2,5,7,10H2,1H3
InChIKeyYIKSFYMGVMCRMZ-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.54
Rot. Bonds6

About N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine

N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 142002415) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID142002415
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC NameN-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCC1C=C(F)C=CC1CNCCCn1ccnc1
InChIInChI=1S/C14H20FN3/c1-12-9-14(15)4-3-13(12)10-16-5-2-7-18-8-6-17-11-18/h3-4,6,8-9,11-13,16H,2,5,7,10H2,1H3
InChIKeyYIKSFYMGVMCRMZ-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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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Related Compounds

Cyclohex-3-enylmethyl-(3-imidazol-1-yl-propyl)-amine
CID 3152363
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,6-dimethylcyclohex-2-en-1-yl)methanamine
CID 86799407
1-(6-Fluoro-2,4-dimethylcyclohexa-1,3-dien-1-yl)imidazole
CID 56976663
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine
CID 71168011
3-Fluoro-3-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine
CID 90030980
1-Fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine
CID 134316493
1-[(2E,4Z)-2-ethenyl-7,7,7-trifluorohepta-2,4-dienyl]-N-methylimidazol-4-amine
CID 134448195
N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine
CID 134525325
1-[(2E)-5-fluoro-2-(2-fluoroprop-2-enylidene)hept-4-enyl]-N-prop-1-en-2-ylimidazol-4-amine
CID 134525386
2-[3-[(5-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]imidazol-4-yl]ethanamine
CID 141995588
2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole
CID 143913734
N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine
CID 146227778

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine (CID 142002415) is N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine is CC1C=C(F)C=CC1CNCCCn1ccnc1.
What is the InChIKey of N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is YIKSFYMGVMCRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3/c1-12-9-14(15)4-3-13(12)10-16-5-2-7-18-8-6-17-11-18/h3-4,6,8-9,11-13,16H,2,5,7,10H2,1H3.
What are the key properties of N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine?
N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 249.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 142002415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).