2-chloro-5-(3-phenylazetidin-1-yl)aniline

C15H15ClN2 — CID 79689311

IUPAC2-chloro-5-(3-phenylazetidin-1-yl)aniline
SMILESNc1cc(N2CC(c3ccccc3)C2)ccc1Cl
InChIInChI=1S/C15H15ClN2/c16-14-7-6-13(8-15(14)17)18-9-12(10-18)11-4-2-1-3-5-11/h1-8,12H,9-10,17H2
InChIKeyCDNXUPMNXWQEDF-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.53
Rot. Bonds2

About 2-chloro-5-(3-phenylazetidin-1-yl)aniline

2-chloro-5-(3-phenylazetidin-1-yl)aniline (PubChem CID 79689311) has the molecular formula C15H15ClN2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 2-chloro-5-(3-phenylazetidin-1-yl)aniline.

Molecular Properties

Compound Name2-chloro-5-(3-phenylazetidin-1-yl)aniline
PubChem CID79689311
Molecular FormulaC15H15ClN2
Molecular Weight258.75 g/mol
Exact Mass258.09
IUPAC Name2-chloro-5-(3-phenylazetidin-1-yl)aniline
SMILESNc1cc(N2CC(c3ccccc3)C2)ccc1Cl
InChIInChI=1S/C15H15ClN2/c16-14-7-6-13(8-15(14)17)18-9-12(10-18)11-4-2-1-3-5-11/h1-8,12H,9-10,17H2
InChIKeyCDNXUPMNXWQEDF-UHFFFAOYSA-N
XLogP3.53
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-phenylazetidin-1-yl)aniline?
The IUPAC name of 2-chloro-5-(3-phenylazetidin-1-yl)aniline (CID 79689311) is 2-chloro-5-(3-phenylazetidin-1-yl)aniline.
What is the SMILES notation for 2-chloro-5-(3-phenylazetidin-1-yl)aniline?
The canonical SMILES for 2-chloro-5-(3-phenylazetidin-1-yl)aniline is Nc1cc(N2CC(c3ccccc3)C2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(3-phenylazetidin-1-yl)aniline?
The InChIKey is CDNXUPMNXWQEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2/c16-14-7-6-13(8-15(14)17)18-9-12(10-18)11-4-2-1-3-5-11/h1-8,12H,9-10,17H2.
What are the key properties of 2-chloro-5-(3-phenylazetidin-1-yl)aniline?
2-chloro-5-(3-phenylazetidin-1-yl)aniline has a molecular weight of 258.75 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-phenylazetidin-1-yl)aniline is sourced from PubChem (CID 79689311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).