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

C20H26FN3 — CID 134479272

IUPACN-[(E)-[5-butan-2-yl-4-(4-fluoro-2-methyl-6-propa-1,2-dienylphenyl)-2,6-dihydro-1H-pyridin-3-ylidene]amino]methanamine
SMILESC=C=Cc1cc(F)cc(C)c1C1=C(C(C)CC)CNC/C1=N/NC
InChIInChI=1S/C20H26FN3/c1-6-8-15-10-16(21)9-14(4)19(15)20-17(13(3)7-2)11-23-12-18(20)24-22-5/h8-10,13,22-23H,1,7,11-12H2,2-5H3/b24-18-
InChIKeyBKNSMXBZYSZQEM-MOHJPFBDSA-N
MW327.45 g/mol
LogP3.91
Rot. Bonds5

About 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

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 (PubChem CID 134479272) has the molecular formula C20H26FN3 and a molecular weight of 327.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(E)-[5-butan-2-yl-4-(4-fluoro-2-methyl-6-propa-1,2-dienylphenyl)-2,6-dihydro-1H-pyridin-3-ylidene]amino]methanamine
PubChem CID134479272
Molecular FormulaC20H26FN3
Molecular Weight327.45 g/mol
Exact Mass327.21
IUPAC NameN-[(E)-[5-butan-2-yl-4-(4-fluoro-2-methyl-6-propa-1,2-dienylphenyl)-2,6-dihydro-1H-pyridin-3-ylidene]amino]methanamine
SMILESC=C=Cc1cc(F)cc(C)c1C1=C(C(C)CC)CNC/C1=N/NC
InChIInChI=1S/C20H26FN3/c1-6-8-15-10-16(21)9-14(4)19(15)20-17(13(3)7-2)11-23-12-18(20)24-22-5/h8-10,13,22-23H,1,7,11-12H2,2-5H3/b24-18-
InChIKeyBKNSMXBZYSZQEM-MOHJPFBDSA-N
XLogP3.91
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C=Cc1cc(F)cc(C)c1C1=C(C(C)CC)CNC/C1=N/NC.
What is the InChIKey of 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?
The InChIKey is BKNSMXBZYSZQEM-MOHJPFBDSA-N. The full InChI is InChI=1S/C20H26FN3/c1-6-8-15-10-16(21)9-14(4)19(15)20-17(13(3)7-2)11-23-12-18(20)24-22-5/h8-10,13,22-23H,1,7,11-12H2,2-5H3/b24-18-.
What are the key properties of 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?
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 has a molecular weight of 327.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134479272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).