N-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline

C26H27N3O2 — CID 102088190

IUPACN-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline
SMILESC#CC(Nc1ccc([N+](=O)[O-])cc1C)c1ccc(CNCc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C26H27N3O2/c1-5-25(28-26-11-10-24(29(30)31)15-20(26)4)23-8-6-21(7-9-23)16-27-17-22-13-18(2)12-19(3)14-22/h1,6-15,25,27-28H,16-17H2,2-4H3
InChIKeyAPXYCARSGSMVOF-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.60
Rot. Bonds8

About N-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline

N-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline (PubChem CID 102088190) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline
PubChem CID102088190
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC NameN-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline
SMILESC#CC(Nc1ccc([N+](=O)[O-])cc1C)c1ccc(CNCc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C26H27N3O2/c1-5-25(28-26-11-10-24(29(30)31)15-20(26)4)23-8-6-21(7-9-23)16-27-17-22-13-18(2)12-19(3)14-22/h1,6-15,25,27-28H,16-17H2,2-4H3
InChIKeyAPXYCARSGSMVOF-UHFFFAOYSA-N
XLogP5.60
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 61218332
N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17331864
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
CID 81089838
N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60704987
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
4-[1-(2-methyl-4-nitroanilino)ethyl]phenol
CID 43719950
N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60875777
2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
CID 2850630

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline (CID 102088190) is N-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline is C#CC(Nc1ccc([N+](=O)[O-])cc1C)c1ccc(CNCc2cc(C)cc(C)c2)cc1.
What is the InChIKey of N-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline?
The InChIKey is APXYCARSGSMVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-5-25(28-26-11-10-24(29(30)31)15-20(26)4)23-8-6-21(7-9-23)16-27-17-22-13-18(2)12-19(3)14-22/h1,6-15,25,27-28H,16-17H2,2-4H3.
What are the key properties of N-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline?
N-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline has a molecular weight of 413.52 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]prop-2-ynyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 102088190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).