ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline

C41H42N4 — CID 145381266

IUPACethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline
SMILESC=C(C)/C=C\c1ccc(C(NN)(NCc2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1N.CCc1ccccc1
InChIInChI=1S/C33H32N4.C8H10/c1-23(2)11-13-27-16-18-31(21-32(27)34)33(37-35,30-17-15-26-8-4-6-10-29(26)20-30)36-22-24-12-14-25-7-3-5-9-28(25)19-24;1-2-8-6-4-3-5-7-8/h3-21,36-37H,1,22,34-35H2,2H3;3-7H,2H2,1H3/b13-11-;
InChIKeyKBBACBNOICOEHX-KEHAOADBSA-N
MW590.82 g/mol
LogP8.87
Rot. Bonds9

About ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline

ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline (PubChem CID 145381266) has the molecular formula C41H42N4 and a molecular weight of 590.82 g/mol. Its IUPAC name is ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline.

Molecular Properties

Compound Nameethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline
PubChem CID145381266
Molecular FormulaC41H42N4
Molecular Weight590.82 g/mol
Exact Mass590.34
IUPAC Nameethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline
SMILESC=C(C)/C=C\c1ccc(C(NN)(NCc2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1N.CCc1ccccc1
InChIInChI=1S/C33H32N4.C8H10/c1-23(2)11-13-27-16-18-31(21-32(27)34)33(37-35,30-17-15-26-8-4-6-10-29(26)20-30)36-22-24-12-14-25-7-3-5-9-28(25)19-24;1-2-8-6-4-3-5-7-8/h3-21,36-37H,1,22,34-35H2,2H3;3-7H,2H2,1H3/b13-11-;
InChIKeyKBBACBNOICOEHX-KEHAOADBSA-N
XLogP8.87
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.82
LogP ≤ 58.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene
CID 145390100
3-methyl-3-(naphthalen-2-ylmethylamino)butan-1-ol
CID 111469119
ethane;2-ethylnaphthalene
CID 90684887
2-ethylnaphthalene;N-methylmethanamine;hydrochloride
CID 70022653
2-(benzylamino)-2-(4-ethylphenyl)propan-1-ol
CID 61045809
2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene
CID 129276072
N-(naphthalen-2-ylmethyl)benzamide
CID 47161333
3-(ethylamino)-3-naphthalen-2-ylbutan-1-ol
CID 65240126
2-(benzylamino)-2-(4-ethylphenyl)butan-1-ol
CID 61046363
2-(benzylamino)-2-(6-methoxynaphthalen-2-yl)propan-1-ol
CID 113225435
bis(1,4-diethylbenzene);tris(naphthalen-2-ol)
CID 90749949
2-(2-methylprop-2-enyl)naphthalene
CID 24722193

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline?
The IUPAC name of ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline (CID 145381266) is ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline.
What is the SMILES notation for ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline?
The canonical SMILES for ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline is C=C(C)/C=C\c1ccc(C(NN)(NCc2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1N.CCc1ccccc1.
What is the InChIKey of ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline?
The InChIKey is KBBACBNOICOEHX-KEHAOADBSA-N. The full InChI is InChI=1S/C33H32N4.C8H10/c1-23(2)11-13-27-16-18-31(21-32(27)34)33(37-35,30-17-15-26-8-4-6-10-29(26)20-30)36-22-24-12-14-25-7-3-5-9-28(25)19-24;1-2-8-6-4-3-5-7-8/h3-21,36-37H,1,22,34-35H2,2H3;3-7H,2H2,1H3/b13-11-;.
What are the key properties of ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline?
ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline has a molecular weight of 590.82 g/mol, XLogP of 8.87, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline is sourced from PubChem (CID 145381266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).