N-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine

C19H24FN3 — CID 134479205

IUPACN-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine
SMILESC=Cc1cc(F)cc(C)c1C1=C2CC2N(CCC)CC1=NNC
InChIInChI=1S/C19H24FN3/c1-5-7-23-11-16(22-21-4)19(15-10-17(15)23)18-12(3)8-14(20)9-13(18)6-2/h6,8-9,17,21H,2,5,7,10-11H2,1,3-4H3
InChIKeyLDMWAGQASUFJBH-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.60
Rot. Bonds5

About N-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine

N-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine (PubChem CID 134479205) has the molecular formula C19H24FN3 and a molecular weight of 313.42 g/mol. Its IUPAC name is N-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine.

Molecular Properties

Compound NameN-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine
PubChem CID134479205
Molecular FormulaC19H24FN3
Molecular Weight313.42 g/mol
Exact Mass313.20
IUPAC NameN-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine
SMILESC=Cc1cc(F)cc(C)c1C1=C2CC2N(CCC)CC1=NNC
InChIInChI=1S/C19H24FN3/c1-5-7-23-11-16(22-21-4)19(15-10-17(15)23)18-12(3)8-14(20)9-13(18)6-2/h6,8-9,17,21H,2,5,7,10-11H2,1,3-4H3
InChIKeyLDMWAGQASUFJBH-UHFFFAOYSA-N
XLogP3.60
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-ethyl-15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274138
(5S)-5-ethyl-15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274181
15-fluoro-4-methyl-6-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274191
15-Fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274319
15,16-Difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene
CID 118274343
12-Fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274391
15-Fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274422
N-[(E)-[1-butyl-4-(2-ethenyl-4-fluoro-6-methylphenyl)-2,6-dihydropyridin-3-ylidene]amino]methanamine
CID 134479207
N-[(E)-[5-butan-2-yl-4-(4-fluoro-2-methyl-6-propa-1,2-dienylphenyl)-2,6-dihydro-1H-pyridin-3-ylidene]amino]methanamine
CID 134479272
3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine
CID 142897534
6-(Cyclohexen-1-yl)-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 173595327
5-Ethyl-15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274283

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine?
The IUPAC name of N-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine (CID 134479205) is N-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine.
What is the SMILES notation for N-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine?
The canonical SMILES for N-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine is C=Cc1cc(F)cc(C)c1C1=C2CC2N(CCC)CC1=NNC.
What is the InChIKey of N-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine?
The InChIKey is LDMWAGQASUFJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3/c1-5-7-23-11-16(22-21-4)19(15-10-17(15)23)18-12(3)8-14(20)9-13(18)6-2/h6,8-9,17,21H,2,5,7,10-11H2,1,3-4H3.
What are the key properties of N-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine?
N-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine has a molecular weight of 313.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(2-ethenyl-4-fluoro-6-methylphenyl)-2-propyl-2-azabicyclo[4.1.0]hept-5-en-4-ylidene]amino]methanamine is sourced from PubChem (CID 134479205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).