4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

C20H23N7O2 — CID 69021654

IUPAC4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccc(CCNc2nc(N)nc(N[C@@H](C)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C20H23N7O2/c1-13-3-5-15(6-4-13)11-12-22-19-24-18(21)25-20(26-19)23-14(2)16-7-9-17(10-8-16)27(28)29/h3-10,14H,11-12H2,1-2H3,(H4,21,22,23,24,25,26)/t14-/m0/s1
InChIKeyMPVUIYWXKQWUSE-AWEZNQCLSA-N
MW393.45 g/mol
LogP3.50
Rot. Bonds8

About 4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 69021654) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID69021654
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccc(CCNc2nc(N)nc(N[C@@H](C)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C20H23N7O2/c1-13-3-5-15(6-4-13)11-12-22-19-24-18(21)25-20(26-19)23-14(2)16-7-9-17(10-8-16)27(28)29/h3-10,14H,11-12H2,1-2H3,(H4,21,22,23,24,25,26)/t14-/m0/s1
InChIKeyMPVUIYWXKQWUSE-AWEZNQCLSA-N
XLogP3.50
TPSA131.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 62958039
(1R)-1-(4-fluorophenyl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 81347642
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine
CID 133418155
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine
CID 43297352
4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(1S)-1-phenylpropyl]-1,3,5-triazine-2,4,6-triamine
CID 69021028
1-(5-methylthiophen-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 61218700
2-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 25211898
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
CID 141139624

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (CID 69021654) is 4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is Cc1ccc(CCNc2nc(N)nc(N[C@@H](C)c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is MPVUIYWXKQWUSE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-13-3-5-15(6-4-13)11-12-22-19-24-18(21)25-20(26-19)23-14(2)16-7-9-17(10-8-16)27(28)29/h3-10,14H,11-12H2,1-2H3,(H4,21,22,23,24,25,26)/t14-/m0/s1.
What are the key properties of 4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 393.45 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-methylphenyl)ethyl]-2-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69021654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).