2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline

C33H36N4 — CID 90744695

IUPAC2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline
SMILESCC=CC=C(C)N(c1ccccc1)c1cc(-c2ccc(-c3cncnc3)cc2)ccc1C(N)(CC)CC
InChIInChI=1S/C33H36N4/c1-5-8-12-25(4)37(30-13-10-9-11-14-30)32-21-28(19-20-31(32)33(34,6-2)7-3)26-15-17-27(18-16-26)29-22-35-24-36-23-29/h5,8-24H,6-7,34H2,1-4H3
InChIKeyNZYLUMLHFMHSBB-UHFFFAOYSA-N
MW488.68 g/mol
LogP8.40
Rot. Bonds9

About 2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline

2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline (PubChem CID 90744695) has the molecular formula C33H36N4 and a molecular weight of 488.68 g/mol. Its IUPAC name is 2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline.

Molecular Properties

Compound Name2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline
PubChem CID90744695
Molecular FormulaC33H36N4
Molecular Weight488.68 g/mol
Exact Mass488.29
IUPAC Name2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline
SMILESCC=CC=C(C)N(c1ccccc1)c1cc(-c2ccc(-c3cncnc3)cc2)ccc1C(N)(CC)CC
InChIInChI=1S/C33H36N4/c1-5-8-12-25(4)37(30-13-10-9-11-14-30)32-21-28(19-20-31(32)33(34,6-2)7-3)26-15-17-27(18-16-26)29-22-35-24-36-23-29/h5,8-24H,6-7,34H2,1-4H3
InChIKeyNZYLUMLHFMHSBB-UHFFFAOYSA-N
XLogP8.40
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-phenyl-4-triphenylen-2-ylaniline
CID 144920579
N-[2-(3-aminopentan-3-yl)-5-phenylphenyl]-N-phenylnaphthalen-1-amine
CID 91443589
N-[4-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]phenyl]phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 143685408
4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline
CID 89044983
1-N,1-N-diphenyl-4-N,4-N-dipyridin-2-ylbenzene-1,4-diamine;N-[4-[4-(dipyridin-2-ylamino)phenyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;(2Z)-N-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-pyridin-2-ylamino]phenyl]-N-pyridin-2-ylpenta-2,4-dienimidamide
CID 159308382
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,4-diphenylaniline
CID 88961504
acetylene;2-[(6Z,8E)-6-amino-4-hydroxy-2-methyl-4-(trifluoromethyl)deca-6,8-dien-2-yl]-4-pyrimidin-5-ylphenol;N,N-dimethylethanamine;ethane;ethanimine
CID 143024369
ethane;ethene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[(2E)-penta-2,4-dien-2-yl]aniline;propane
CID 144687223
ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline
CID 145203867
5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine
CID 139472537
3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline
CID 145264859
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methyl-N-[4-(4-methylphenyl)phenyl]aniline
CID 89229629

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline?
The IUPAC name of 2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline (CID 90744695) is 2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline.
What is the SMILES notation for 2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline?
The canonical SMILES for 2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline is CC=CC=C(C)N(c1ccccc1)c1cc(-c2ccc(-c3cncnc3)cc2)ccc1C(N)(CC)CC.
What is the InChIKey of 2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline?
The InChIKey is NZYLUMLHFMHSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4/c1-5-8-12-25(4)37(30-13-10-9-11-14-30)32-21-28(19-20-31(32)33(34,6-2)7-3)26-15-17-27(18-16-26)29-22-35-24-36-23-29/h5,8-24H,6-7,34H2,1-4H3.
What are the key properties of 2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline?
2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline has a molecular weight of 488.68 g/mol, XLogP of 8.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopentan-3-yl)-N-hexa-2,4-dien-2-yl-N-phenyl-5-(4-pyrimidin-5-ylphenyl)aniline is sourced from PubChem (CID 90744695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).