methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride

C31H37ClN2O2 — CID 159571615

IUPACmethane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride
SMILESC.Cc1cc(C)c(-c2ccc(N)cc2)c(C)c1.Cc1cc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)c1.Cl
InChIInChI=1S/C15H15NO2.C15H17N.CH4.ClH/c1-10-8-11(2)15(12(3)9-10)13-4-6-14(7-5-13)16(17)18;1-10-8-11(2)15(12(3)9-10)13-4-6-14(16)7-5-13;;/h4-9H,1-3H3;4-9H,16H2,1-3H3;1H4;1H
InChIKeyPBCUCNZLIYZMJR-UHFFFAOYSA-N
MW505.10 g/mol
LogP9.11
Rot. Bonds3

About methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride

methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride (PubChem CID 159571615) has the molecular formula C31H37ClN2O2 and a molecular weight of 505.10 g/mol. Its IUPAC name is methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride.

Molecular Properties

Compound Namemethane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride
PubChem CID159571615
Molecular FormulaC31H37ClN2O2
Molecular Weight505.10 g/mol
Exact Mass504.25
IUPAC Namemethane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride
SMILESC.Cc1cc(C)c(-c2ccc(N)cc2)c(C)c1.Cc1cc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)c1.Cl
InChIInChI=1S/C15H15NO2.C15H17N.CH4.ClH/c1-10-8-11(2)15(12(3)9-10)13-4-6-14(7-5-13)16(17)18;1-10-8-11(2)15(12(3)9-10)13-4-6-14(16)7-5-13;;/h4-9H,1-3H3;4-9H,16H2,1-3H3;1H4;1H
InChIKeyPBCUCNZLIYZMJR-UHFFFAOYSA-N
XLogP9.11
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.10
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
methanamine;4-nitroaniline
CID 22708932
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
sodium;hydride;4-nitroaniline
CID 174897540
6-(4-aminophenyl)-2,3-bis(4-nitrophenyl)aniline
CID 174929403
2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline
CID 161244562
4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline
CID 134566023
2,5-dimethoxybenzene-1,4-diamine;ethane;4-methylaniline;4-nitroaniline
CID 169183184
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene
CID 160675425
4,5-dimethyl-3-(4-nitrophenyl)thiophen-2-amine
CID 82366104

Frequently Asked Questions

What is the IUPAC name of methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride?
The IUPAC name of methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride (CID 159571615) is methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride.
What is the SMILES notation for methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride?
The canonical SMILES for methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride is C.Cc1cc(C)c(-c2ccc(N)cc2)c(C)c1.Cc1cc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)c1.Cl.
What is the InChIKey of methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride?
The InChIKey is PBCUCNZLIYZMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C15H17N.CH4.ClH/c1-10-8-11(2)15(12(3)9-10)13-4-6-14(7-5-13)16(17)18;1-10-8-11(2)15(12(3)9-10)13-4-6-14(16)7-5-13;;/h4-9H,1-3H3;4-9H,16H2,1-3H3;1H4;1H.
What are the key properties of methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride?
methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride has a molecular weight of 505.10 g/mol, XLogP of 9.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride is sourced from PubChem (CID 159571615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).