4-bromo-2-(3-propoxypiperidin-1-yl)aniline

C14H21BrN2O — CID 65343390

IUPAC4-bromo-2-(3-propoxypiperidin-1-yl)aniline
SMILESCCCOC1CCCN(c2cc(Br)ccc2N)C1
InChIInChI=1S/C14H21BrN2O/c1-2-8-18-12-4-3-7-17(10-12)14-9-11(15)5-6-13(14)16/h5-6,9,12H,2-4,7-8,10,16H2,1H3
InChIKeyBDRTWOWXXGYGMK-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.43
Rot. Bonds4

About 4-bromo-2-(3-propoxypiperidin-1-yl)aniline

4-bromo-2-(3-propoxypiperidin-1-yl)aniline (PubChem CID 65343390) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-bromo-2-(3-propoxypiperidin-1-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(3-propoxypiperidin-1-yl)aniline
PubChem CID65343390
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name4-bromo-2-(3-propoxypiperidin-1-yl)aniline
SMILESCCCOC1CCCN(c2cc(Br)ccc2N)C1
InChIInChI=1S/C14H21BrN2O/c1-2-8-18-12-4-3-7-17(10-12)14-9-11(15)5-6-13(14)16/h5-6,9,12H,2-4,7-8,10,16H2,1H3
InChIKeyBDRTWOWXXGYGMK-UHFFFAOYSA-N
XLogP3.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.43
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

5-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 54985623
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998
1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967445
1-[5-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967366
1-[3-bromo-4-(3-propoxypiperidin-1-yl)phenyl]ethanol
CID 62910076
[3-bromo-5-(3-propoxypiperidin-1-yl)phenyl]methanamine
CID 102813717
2-propan-2-yloxy-4-(3-propoxypiperidin-1-yl)aniline
CID 83004888
3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 82800266
1-(2-amino-5-bromophenyl)piperidin-3-ol
CID 65343065
1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine
CID 81152608
4-(3-propoxypiperidin-1-yl)-1H-pyrazol-5-amine
CID 82239108
3-bromo-5-(3-propoxypiperidin-1-yl)pyridine
CID 112695219

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-propoxypiperidin-1-yl)aniline?
The IUPAC name of 4-bromo-2-(3-propoxypiperidin-1-yl)aniline (CID 65343390) is 4-bromo-2-(3-propoxypiperidin-1-yl)aniline.
What is the SMILES notation for 4-bromo-2-(3-propoxypiperidin-1-yl)aniline?
The canonical SMILES for 4-bromo-2-(3-propoxypiperidin-1-yl)aniline is CCCOC1CCCN(c2cc(Br)ccc2N)C1.
What is the InChIKey of 4-bromo-2-(3-propoxypiperidin-1-yl)aniline?
The InChIKey is BDRTWOWXXGYGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-2-8-18-12-4-3-7-17(10-12)14-9-11(15)5-6-13(14)16/h5-6,9,12H,2-4,7-8,10,16H2,1H3.
What are the key properties of 4-bromo-2-(3-propoxypiperidin-1-yl)aniline?
4-bromo-2-(3-propoxypiperidin-1-yl)aniline has a molecular weight of 313.24 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-propoxypiperidin-1-yl)aniline is sourced from PubChem (CID 65343390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).