(1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol

C25H33BrN2O — CID 54405742

IUPAC(1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol
SMILESOC(N/C1=N/CCCCCCCCCCC1)(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C25H33BrN2O/c26-23-18-16-22(17-19-23)25(29,21-13-9-8-10-14-21)28-24-15-11-6-4-2-1-3-5-7-12-20-27-24/h8-10,13-14,16-19,29H,1-7,11-12,15,20H2,(H,27,28)
InChIKeyVQNNVWKHYNBXBO-UHFFFAOYSA-N
MW457.46 g/mol
LogP6.55
Rot. Bonds3

About (1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol

(1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol (PubChem CID 54405742) has the molecular formula C25H33BrN2O and a molecular weight of 457.46 g/mol. Its IUPAC name is (1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol.

Molecular Properties

Compound Name(1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol
PubChem CID54405742
Molecular FormulaC25H33BrN2O
Molecular Weight457.46 g/mol
Exact Mass456.18
IUPAC Name(1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol
SMILESOC(N/C1=N/CCCCCCCCCCC1)(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C25H33BrN2O/c26-23-18-16-22(17-19-23)25(29,21-13-9-8-10-14-21)28-24-15-11-6-4-2-1-3-5-7-12-20-27-24/h8-10,13-14,16-19,29H,1-7,11-12,15,20H2,(H,27,28)
InChIKeyVQNNVWKHYNBXBO-UHFFFAOYSA-N
XLogP6.55
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol?
The IUPAC name of (1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol (CID 54405742) is (1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol.
What is the SMILES notation for (1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol?
The canonical SMILES for (1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol is OC(N/C1=N/CCCCCCCCCCC1)(c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol?
The InChIKey is VQNNVWKHYNBXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O/c26-23-18-16-22(17-19-23)25(29,21-13-9-8-10-14-21)28-24-15-11-6-4-2-1-3-5-7-12-20-27-24/h8-10,13-14,16-19,29H,1-7,11-12,15,20H2,(H,27,28).
What are the key properties of (1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol?
(1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol has a molecular weight of 457.46 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol is sourced from PubChem (CID 54405742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).