3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline

C11H15ClN2 — CID 79688384

IUPAC3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline
SMILESCC1(C)CN(c2ccc(N)cc2Cl)C1
InChIInChI=1S/C11H15ClN2/c1-11(2)6-14(7-11)10-4-3-8(13)5-9(10)12/h3-5H,6-7,13H2,1-2H3
InChIKeyCAHCLRPSYIVNKG-UHFFFAOYSA-N
MW210.71 g/mol
LogP2.77
Rot. Bonds1

About 3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline

3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline (PubChem CID 79688384) has the molecular formula C11H15ClN2 and a molecular weight of 210.71 g/mol. Its IUPAC name is 3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline
PubChem CID79688384
Molecular FormulaC11H15ClN2
Molecular Weight210.71 g/mol
Exact Mass210.09
IUPAC Name3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline
SMILESCC1(C)CN(c2ccc(N)cc2Cl)C1
InChIInChI=1S/C11H15ClN2/c1-11(2)6-14(7-11)10-4-3-8(13)5-9(10)12/h3-5H,6-7,13H2,1-2H3
InChIKeyCAHCLRPSYIVNKG-UHFFFAOYSA-N
XLogP2.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.71
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline?
The IUPAC name of 3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline (CID 79688384) is 3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline.
What is the SMILES notation for 3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline?
The canonical SMILES for 3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline is CC1(C)CN(c2ccc(N)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline?
The InChIKey is CAHCLRPSYIVNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2/c1-11(2)6-14(7-11)10-4-3-8(13)5-9(10)12/h3-5H,6-7,13H2,1-2H3.
What are the key properties of 3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline?
3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline has a molecular weight of 210.71 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,3-dimethylazetidin-1-yl)aniline is sourced from PubChem (CID 79688384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).