4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

C12H15ClN2O — CID 115469103

IUPAC4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1ccc(Cl)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C12H15ClN2O/c13-8-1-4-11(14)12(5-8)15-6-9-2-3-10(7-15)16-9/h1,4-5,9-10H,2-3,6-7,14H2
InChIKeyDQRWDTQMHSNQAC-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.29
Rot. Bonds1

About 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (PubChem CID 115469103) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
PubChem CID115469103
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1ccc(Cl)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C12H15ClN2O/c13-8-1-4-11(14)12(5-8)15-6-9-2-3-10(7-15)16-9/h1,4-5,9-10H,2-3,6-7,14H2
InChIKeyDQRWDTQMHSNQAC-UHFFFAOYSA-N
XLogP2.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-chlorophenyl)pyrrolidine-3,4-diol
CID 106667619
4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 104712099
4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 66394053
5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 77135908
4-chloro-2-pyrrolidin-1-ylaniline
CID 58812033
5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393248
2-(azepan-1-yl)-4-chloroaniline
CID 79688976
4-chloro-2-(2-methylmorpholin-4-yl)aniline
CID 115468437
5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]aniline
CID 28820003
3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66391697
3-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393056
4-chloro-2-(3,3-dimethylazetidin-1-yl)aniline
CID 79688977

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The IUPAC name of 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (CID 115469103) is 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.
What is the SMILES notation for 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The canonical SMILES for 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is Nc1ccc(Cl)cc1N1CC2CCC(C1)O2.
What is the InChIKey of 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The InChIKey is DQRWDTQMHSNQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c13-8-1-4-11(14)12(5-8)15-6-9-2-3-10(7-15)16-9/h1,4-5,9-10H,2-3,6-7,14H2.
What are the key properties of 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline has a molecular weight of 238.72 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is sourced from PubChem (CID 115469103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).