N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine

C25H23N3 — CID 3629415

IUPACN-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine
SMILESCC(C)n1c(NCc2c3ccccc3cc3ccccc23)nc2ccccc21
InChIInChI=1S/C25H23N3/c1-17(2)28-24-14-8-7-13-23(24)27-25(28)26-16-22-20-11-5-3-9-18(20)15-19-10-4-6-12-21(19)22/h3-15,17H,16H2,1-2H3,(H,26,27)
InChIKeyIECPKJDFJGNNNJ-UHFFFAOYSA-N
MW365.48 g/mol
LogP6.54
Rot. Bonds4

About N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine

N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine (PubChem CID 3629415) has the molecular formula C25H23N3 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine
PubChem CID3629415
Molecular FormulaC25H23N3
Molecular Weight365.48 g/mol
Exact Mass365.19
IUPAC NameN-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine
SMILESCC(C)n1c(NCc2c3ccccc3cc3ccccc23)nc2ccccc21
InChIInChI=1S/C25H23N3/c1-17(2)28-24-14-8-7-13-23(24)27-25(28)26-16-22-20-11-5-3-9-18(20)15-19-10-4-6-12-21(19)22/h3-15,17H,16H2,1-2H3,(H,26,27)
InChIKeyIECPKJDFJGNNNJ-UHFFFAOYSA-N
XLogP6.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine?
The IUPAC name of N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine (CID 3629415) is N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine.
What is the SMILES notation for N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine?
The canonical SMILES for N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine is CC(C)n1c(NCc2c3ccccc3cc3ccccc23)nc2ccccc21.
What is the InChIKey of N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine?
The InChIKey is IECPKJDFJGNNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3/c1-17(2)28-24-14-8-7-13-23(24)27-25(28)26-16-22-20-11-5-3-9-18(20)15-19-10-4-6-12-21(19)22/h3-15,17H,16H2,1-2H3,(H,26,27).
What are the key properties of N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine?
N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine has a molecular weight of 365.48 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine is sourced from PubChem (CID 3629415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).