4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine

C19H27FN2 — CID 154993320

IUPAC4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine
SMILESC=C(/N=C(\C)C(F)CC(N)C1C=C(C)C=CC1)C(=C)C1CC1
InChIInChI=1S/C19H27FN2/c1-12-6-5-7-17(10-12)19(21)11-18(20)15(4)22-14(3)13(2)16-8-9-16/h5-6,10,16-19H,2-3,7-9,11,21H2,1,4H3/b22-15+
InChIKeyKXBNINJMFSVVHQ-PXLXIMEGSA-N
MW302.44 g/mol
LogP4.51
Rot. Bonds7

About 4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine

4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine (PubChem CID 154993320) has the molecular formula C19H27FN2 and a molecular weight of 302.44 g/mol. Its IUPAC name is 4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine.

Molecular Properties

Compound Name4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine
PubChem CID154993320
Molecular FormulaC19H27FN2
Molecular Weight302.44 g/mol
Exact Mass302.22
IUPAC Name4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine
SMILESC=C(/N=C(\C)C(F)CC(N)C1C=C(C)C=CC1)C(=C)C1CC1
InChIInChI=1S/C19H27FN2/c1-12-6-5-7-17(10-12)19(21)11-18(20)15(4)22-14(3)13(2)16-8-9-16/h5-6,10,16-19H,2-3,7-9,11,21H2,1,4H3/b22-15+
InChIKeyKXBNINJMFSVVHQ-PXLXIMEGSA-N
XLogP4.51
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine?
The IUPAC name of 4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine (CID 154993320) is 4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine.
What is the SMILES notation for 4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine?
The canonical SMILES for 4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine is C=C(/N=C(\C)C(F)CC(N)C1C=C(C)C=CC1)C(=C)C1CC1.
What is the InChIKey of 4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine?
The InChIKey is KXBNINJMFSVVHQ-PXLXIMEGSA-N. The full InChI is InChI=1S/C19H27FN2/c1-12-6-5-7-17(10-12)19(21)11-18(20)15(4)22-14(3)13(2)16-8-9-16/h5-6,10,16-19H,2-3,7-9,11,21H2,1,4H3/b22-15+.
What are the key properties of 4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine?
4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine has a molecular weight of 302.44 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropylbuta-1,3-dien-2-ylimino)-3-fluoro-1-(3-methylcyclohexa-2,4-dien-1-yl)pentan-1-amine is sourced from PubChem (CID 154993320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).