1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine

C19H29FN4 — CID 143344551

IUPAC1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine
SMILESC=C=C/C(=C\C(C)=C(/C)F)CNC(=C)/C(CN/C=C(/N)CC)=N/C
InChIInChI=1S/C19H29FN4/c1-7-9-17(10-14(3)15(4)20)11-24-16(5)19(22-6)13-23-12-18(21)8-2/h9-10,12,23-24H,1,5,8,11,13,21H2,2-4,6H3/b15-14+,17-10+,18-12+,22-19+
InChIKeyXXOFYLAHEZGONO-DHDKXUKZSA-N
MW332.47 g/mol
LogP3.49
Rot. Bonds10

About 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine

1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine (PubChem CID 143344551) has the molecular formula C19H29FN4 and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine
PubChem CID143344551
Molecular FormulaC19H29FN4
Molecular Weight332.47 g/mol
Exact Mass332.24
IUPAC Name1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine
SMILESC=C=C/C(=C\C(C)=C(/C)F)CNC(=C)/C(CN/C=C(/N)CC)=N/C
InChIInChI=1S/C19H29FN4/c1-7-9-17(10-14(3)15(4)20)11-24-16(5)19(22-6)13-23-12-18(21)8-2/h9-10,12,23-24H,1,5,8,11,13,21H2,2-4,6H3/b15-14+,17-10+,18-12+,22-19+
InChIKeyXXOFYLAHEZGONO-DHDKXUKZSA-N
XLogP3.49
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine
CID 118494002
(2E)-N-[(4E)-5-[[(3E)-3,5-dimethylhexa-3,5-dien-2-ylidene]amino]-4-methylpenta-1,4-dien-2-yl]-2-ethenyl-4-fluoropenta-2,4-dien-1-amine
CID 137465231
(2E)-2-ethenyl-4-fluoro-N-[(4E)-4-methyl-5-[[(E)-3-methylpent-3-en-2-ylidene]amino]penta-1,4-dien-2-yl]penta-2,4-dien-1-amine
CID 137465238
(4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine
CID 137465240
2-N-[(3Z,5Z)-7-[[[(5E)-3-[(E)-1-(ethylideneamino)prop-1-en-2-yl]imino-6,7-dimethylocta-1,5,7-trien-2-yl]amino]methyl]-4-fluoroocta-3,5,7-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine
CID 143344314
(4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine
CID 174027021
(E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine
CID 143343139
(2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine
CID 176561633
N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine
CID 129045664
(E)-3-N-ethyl-2-(4-ethyl-2-methylhex-3-en-2-yl)imino-1-N-methyl-4-N-propylpent-3-ene-1,3,4-triamine
CID 137506842
2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene
CID 143343393
1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane
CID 143344550

Frequently Asked Questions

What is the IUPAC name of 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine?
The IUPAC name of 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine (CID 143344551) is 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine.
What is the SMILES notation for 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine?
The canonical SMILES for 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine is C=C=C/C(=C\C(C)=C(/C)F)CNC(=C)/C(CN/C=C(/N)CC)=N/C.
What is the InChIKey of 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine?
The InChIKey is XXOFYLAHEZGONO-DHDKXUKZSA-N. The full InChI is InChI=1S/C19H29FN4/c1-7-9-17(10-14(3)15(4)20)11-24-16(5)19(22-6)13-23-12-18(21)8-2/h9-10,12,23-24H,1,5,8,11,13,21H2,2-4,6H3/b15-14+,17-10+,18-12+,22-19+.
What are the key properties of 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine?
1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine has a molecular weight of 332.47 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine is sourced from PubChem (CID 143344551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).