1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine

C21H26N2 — CID 134103725

IUPAC1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine
SMILESCc1c(C)c(C)c(CN/N=C/C=C/c2ccccc2)c(C)c1C
InChIInChI=1S/C21H26N2/c1-15-16(2)18(4)21(19(5)17(15)3)14-23-22-13-9-12-20-10-7-6-8-11-20/h6-13,23H,14H2,1-5H3/b12-9+,22-13+
InChIKeyGNYPEKOXVGEHQA-OGCVIRRGSA-N
MW306.45 g/mol
LogP5.02
Rot. Bonds5

About 1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine

1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine (PubChem CID 134103725) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine
PubChem CID134103725
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine
SMILESCc1c(C)c(C)c(CN/N=C/C=C/c2ccccc2)c(C)c1C
InChIInChI=1S/C21H26N2/c1-15-16(2)18(4)21(19(5)17(15)3)14-23-22-13-9-12-20-10-7-6-8-11-20/h6-13,23H,14H2,1-5H3/b12-9+,22-13+
InChIKeyGNYPEKOXVGEHQA-OGCVIRRGSA-N
XLogP5.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

1-phenyl-N-[[(E)-3-phenylprop-2-enylidene]amino]methanamine
CID 110839665
1-[(E)-cinnamylideneamino]-3-methylurea
CID 167350066
1,3-bis(cinnamylideneamino)urea
CID 2823909
2-(4-methylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 44665707
1-amino-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 14690561
trimethyl-[2-oxo-2-[2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]azanium
CID 173017533
3-[3-oxo-3-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]propyl]sulfanyl-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]propanamide
CID 92529742
N-(cinnamylideneamino)-2-phenylacetamide
CID 562559
[(E)-[(Z)-3-phenylprop-2-enylidene]amino]urea
CID 92529945
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 9176276
trimethyl-[2-oxo-2-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]azanium chloride
CID 87145992
1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea
CID 129432045

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine?
The IUPAC name of 1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine (CID 134103725) is 1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine.
What is the SMILES notation for 1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine?
The canonical SMILES for 1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine is Cc1c(C)c(C)c(CN/N=C/C=C/c2ccccc2)c(C)c1C.
What is the InChIKey of 1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine?
The InChIKey is GNYPEKOXVGEHQA-OGCVIRRGSA-N. The full InChI is InChI=1S/C21H26N2/c1-15-16(2)18(4)21(19(5)17(15)3)14-23-22-13-9-12-20-10-7-6-8-11-20/h6-13,23H,14H2,1-5H3/b12-9+,22-13+.
What are the key properties of 1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine?
1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine has a molecular weight of 306.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentamethylphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]methanamine is sourced from PubChem (CID 134103725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).