N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine

C23H22N6O2 — CID 2867838

IUPACN-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine
SMILESCc1ccccc1-n1nnnc1C(c1ccccc1)N(C)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N6O2/c1-17-9-6-7-14-21(17)28-23(24-25-26-28)22(19-11-4-3-5-12-19)27(2)16-18-10-8-13-20(15-18)29(30)31/h3-15,22H,16H2,1-2H3
InChIKeyFJJDHSGTEYWKLS-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.10
Rot. Bonds7

About N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine

N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine (PubChem CID 2867838) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine
PubChem CID2867838
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC NameN-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine
SMILESCc1ccccc1-n1nnnc1C(c1ccccc1)N(C)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N6O2/c1-17-9-6-7-14-21(17)28-23(24-25-26-28)22(19-11-4-3-5-12-19)27(2)16-18-10-8-13-20(15-18)29(30)31/h3-15,22H,16H2,1-2H3
InChIKeyFJJDHSGTEYWKLS-UHFFFAOYSA-N
XLogP4.10
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine?
The IUPAC name of N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine (CID 2867838) is N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine.
What is the SMILES notation for N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine?
The canonical SMILES for N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine is Cc1ccccc1-n1nnnc1C(c1ccccc1)N(C)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine?
The InChIKey is FJJDHSGTEYWKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-17-9-6-7-14-21(17)28-23(24-25-26-28)22(19-11-4-3-5-12-19)27(2)16-18-10-8-13-20(15-18)29(30)31/h3-15,22H,16H2,1-2H3.
What are the key properties of N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine?
N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine has a molecular weight of 414.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-N-[(3-nitrophenyl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 2867838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).