4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol

C19H22FN3O — CID 123272879

IUPAC4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol
SMILESC=C(C=CCO)CN(Cc1ccc(F)cc1)c1ccc(N)c(N)c1
InChIInChI=1S/C19H22FN3O/c1-14(3-2-10-24)12-23(13-15-4-6-16(20)7-5-15)17-8-9-18(21)19(22)11-17/h2-9,11,24H,1,10,12-13,21-22H2
InChIKeyJZFAZQVQJACGRL-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.10
Rot. Bonds7

About 4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol

4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol (PubChem CID 123272879) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is 4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol.

Molecular Properties

Compound Name4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol
PubChem CID123272879
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol
SMILESC=C(C=CCO)CN(Cc1ccc(F)cc1)c1ccc(N)c(N)c1
InChIInChI=1S/C19H22FN3O/c1-14(3-2-10-24)12-23(13-15-4-6-16(20)7-5-15)17-8-9-18(21)19(22)11-17/h2-9,11,24H,1,10,12-13,21-22H2
InChIKeyJZFAZQVQJACGRL-UHFFFAOYSA-N
XLogP3.10
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(N-ethyl-4-fluoroanilino)methyl]-2-fluoroaniline
CID 63189385
[4-[bis[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol
CID 155814402
(Z)-N-benzyl-N-butyl-5-(4-fluorophenyl)-2-methylidenepent-3-en-1-amine
CID 155405754
(1Z)-1-N-(4-fluorophenyl)-1-N-methylbuta-1,3-diene-1,3-diamine
CID 130222853
1-[2-amino-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanone
CID 104528417
5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline
CID 59540456
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
[2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol
CID 155812949
4-[[N-[(4-fluorophenyl)methyl]anilino]methyl]benzamide
CID 11371049
2-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline
CID 115557025
4-[[benzyl(methyl)amino]methyl]benzene-1,2-diamine
CID 82183785
3-amino-N-[(4-fluorophenyl)methyl]-N,4-dimethylbenzamide
CID 43574101

Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol?
The IUPAC name of 4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol (CID 123272879) is 4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol.
What is the SMILES notation for 4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol?
The canonical SMILES for 4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol is C=C(C=CCO)CN(Cc1ccc(F)cc1)c1ccc(N)c(N)c1.
What is the InChIKey of 4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol?
The InChIKey is JZFAZQVQJACGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-14(3-2-10-24)12-23(13-15-4-6-16(20)7-5-15)17-8-9-18(21)19(22)11-17/h2-9,11,24H,1,10,12-13,21-22H2.
What are the key properties of 4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol?
4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol has a molecular weight of 327.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-diamino-N-[(4-fluorophenyl)methyl]anilino]methyl]penta-2,4-dien-1-ol is sourced from PubChem (CID 123272879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).