2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione

C24H31NO2 — CID 21318895

IUPAC2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione
SMILESCCCCCCCCNc1ccc(C(=O)C(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H31NO2/c1-3-4-5-6-7-11-18-25-22-16-14-21(15-17-22)24(27)19(2)23(26)20-12-9-8-10-13-20/h8-10,12-17,19,25H,3-7,11,18H2,1-2H3
InChIKeyWZJNQYRKJQPWIX-UHFFFAOYSA-N
MW365.52 g/mol
LogP6.16
Rot. Bonds12

About 2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione

2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione (PubChem CID 21318895) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione
PubChem CID21318895
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione
SMILESCCCCCCCCNc1ccc(C(=O)C(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H31NO2/c1-3-4-5-6-7-11-18-25-22-16-14-21(15-17-22)24(27)19(2)23(26)20-12-9-8-10-13-20/h8-10,12-17,19,25H,3-7,11,18H2,1-2H3
InChIKeyWZJNQYRKJQPWIX-UHFFFAOYSA-N
XLogP6.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-(hexadecylamino)benzoyl]propanedioic acid
CID 21318755
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
N-nonadecylaniline
CID 54509054
N-heptylaniline;hydrate
CID 174886464
2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone
CID 21318851
4-(pentylamino)benzoate
CID 53422656
N-ethyl-4-(hexylamino)benzamide
CID 43728484
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
1-anilinoheptacosan-13-ol
CID 151401190
N-(2-chlorophenyl)-3-[4-(octadecylamino)phenyl]-3-oxo-2-phenoxypropanamide
CID 102601453
4-fluoro-N-heptylaniline
CID 43129312

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione?
The IUPAC name of 2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione (CID 21318895) is 2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione.
What is the SMILES notation for 2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione?
The canonical SMILES for 2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione is CCCCCCCCNc1ccc(C(=O)C(C)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione?
The InChIKey is WZJNQYRKJQPWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-3-4-5-6-7-11-18-25-22-16-14-21(15-17-22)24(27)19(2)23(26)20-12-9-8-10-13-20/h8-10,12-17,19,25H,3-7,11,18H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione?
2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione has a molecular weight of 365.52 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione is sourced from PubChem (CID 21318895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).