2-bromo-5-(3-propylazetidin-1-yl)aniline

C12H17BrN2 — CID 79767172

IUPAC2-bromo-5-(3-propylazetidin-1-yl)aniline
SMILESCCCC1CN(c2ccc(Br)c(N)c2)C1
InChIInChI=1S/C12H17BrN2/c1-2-3-9-7-15(8-9)10-4-5-11(13)12(14)6-10/h4-6,9H,2-3,7-8,14H2,1H3
InChIKeyWQSCDSBSHPSIHG-UHFFFAOYSA-N
MW269.19 g/mol
LogP3.27
Rot. Bonds3

About 2-bromo-5-(3-propylazetidin-1-yl)aniline

2-bromo-5-(3-propylazetidin-1-yl)aniline (PubChem CID 79767172) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 2-bromo-5-(3-propylazetidin-1-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-(3-propylazetidin-1-yl)aniline
PubChem CID79767172
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name2-bromo-5-(3-propylazetidin-1-yl)aniline
SMILESCCCC1CN(c2ccc(Br)c(N)c2)C1
InChIInChI=1S/C12H17BrN2/c1-2-3-9-7-15(8-9)10-4-5-11(13)12(14)6-10/h4-6,9H,2-3,7-8,14H2,1H3
InChIKeyWQSCDSBSHPSIHG-UHFFFAOYSA-N
XLogP3.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 53.27
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-bromo-5-(3-propylazetidin-1-yl)aniline?
The IUPAC name of 2-bromo-5-(3-propylazetidin-1-yl)aniline (CID 79767172) is 2-bromo-5-(3-propylazetidin-1-yl)aniline.
What is the SMILES notation for 2-bromo-5-(3-propylazetidin-1-yl)aniline?
The canonical SMILES for 2-bromo-5-(3-propylazetidin-1-yl)aniline is CCCC1CN(c2ccc(Br)c(N)c2)C1.
What is the InChIKey of 2-bromo-5-(3-propylazetidin-1-yl)aniline?
The InChIKey is WQSCDSBSHPSIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-2-3-9-7-15(8-9)10-4-5-11(13)12(14)6-10/h4-6,9H,2-3,7-8,14H2,1H3.
What are the key properties of 2-bromo-5-(3-propylazetidin-1-yl)aniline?
2-bromo-5-(3-propylazetidin-1-yl)aniline has a molecular weight of 269.19 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-propylazetidin-1-yl)aniline is sourced from PubChem (CID 79767172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).