6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine

C22H22Br2N6O2 — CID 145118067

IUPAC6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine
SMILESCOc1ccc(CN(N)c2c(N)c(Br)c3nn(Cc4ccc(OC)cc4)nc3c2Br)cc1
InChIInChI=1S/C22H22Br2N6O2/c1-31-15-7-3-13(4-8-15)11-29(26)22-18(24)21-20(17(23)19(22)25)27-30(28-21)12-14-5-9-16(32-2)10-6-14/h3-10H,11-12,25-26H2,1-2H3
InChIKeyASNVAMZORBDDCJ-UHFFFAOYSA-N
MW562.27 g/mol
LogP4.48
Rot. Bonds7

About 6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine

6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine (PubChem CID 145118067) has the molecular formula C22H22Br2N6O2 and a molecular weight of 562.27 g/mol. Its IUPAC name is 6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine.

Molecular Properties

Compound Name6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine
PubChem CID145118067
Molecular FormulaC22H22Br2N6O2
Molecular Weight562.27 g/mol
Exact Mass560.02
IUPAC Name6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine
SMILESCOc1ccc(CN(N)c2c(N)c(Br)c3nn(Cc4ccc(OC)cc4)nc3c2Br)cc1
InChIInChI=1S/C22H22Br2N6O2/c1-31-15-7-3-13(4-8-15)11-29(26)22-18(24)21-20(17(23)19(22)25)27-30(28-21)12-14-5-9-16(32-2)10-6-14/h3-10H,11-12,25-26H2,1-2H3
InChIKeyASNVAMZORBDDCJ-UHFFFAOYSA-N
XLogP4.48
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.27
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine?
The IUPAC name of 6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine (CID 145118067) is 6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine.
What is the SMILES notation for 6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine?
The canonical SMILES for 6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine is COc1ccc(CN(N)c2c(N)c(Br)c3nn(Cc4ccc(OC)cc4)nc3c2Br)cc1.
What is the InChIKey of 6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine?
The InChIKey is ASNVAMZORBDDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2N6O2/c1-31-15-7-3-13(4-8-15)11-29(26)22-18(24)21-20(17(23)19(22)25)27-30(28-21)12-14-5-9-16(32-2)10-6-14/h3-10H,11-12,25-26H2,1-2H3.
What are the key properties of 6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine?
6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine has a molecular weight of 562.27 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-[(4-methoxyphenyl)methyl]amino]-4,7-dibromo-2-[(4-methoxyphenyl)methyl]benzotriazol-5-amine is sourced from PubChem (CID 145118067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).