3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline

C15H23BrN2O — CID 79537317

IUPAC3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline
SMILESCOc1ccc(NC(C)CC2CCCCN2)cc1Br
InChIInChI=1S/C15H23BrN2O/c1-11(9-12-5-3-4-8-17-12)18-13-6-7-15(19-2)14(16)10-13/h6-7,10-12,17-18H,3-5,8-9H2,1-2H3
InChIKeyHAJIANFUHUGSGF-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.79
Rot. Bonds5

About 3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline

3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline (PubChem CID 79537317) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline
PubChem CID79537317
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline
SMILESCOc1ccc(NC(C)CC2CCCCN2)cc1Br
InChIInChI=1S/C15H23BrN2O/c1-11(9-12-5-3-4-8-17-12)18-13-6-7-15(19-2)14(16)10-13/h6-7,10-12,17-18H,3-5,8-9H2,1-2H3
InChIKeyHAJIANFUHUGSGF-UHFFFAOYSA-N
XLogP3.79
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline
CID 79560872
N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline
CID 79559813
2,4-dibromo-5-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 103411701
4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540717
4-bromo-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79767439
2-methoxy-4-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79539126
4-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)-3-(trifluoromethyl)aniline
CID 79540658
3-chloro-4-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549743
3-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540116
N-(1-piperidin-2-ylpropan-2-yl)-4-propan-2-yloxyaniline
CID 79549390
5-chloro-2,4-dimethoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79537185
N-[1-(azepan-2-yl)propan-2-yl]-4-chloroaniline
CID 79553516

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline?
The IUPAC name of 3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline (CID 79537317) is 3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline.
What is the SMILES notation for 3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline?
The canonical SMILES for 3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline is COc1ccc(NC(C)CC2CCCCN2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline?
The InChIKey is HAJIANFUHUGSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11(9-12-5-3-4-8-17-12)18-13-6-7-15(19-2)14(16)10-13/h6-7,10-12,17-18H,3-5,8-9H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline?
3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline has a molecular weight of 327.27 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline is sourced from PubChem (CID 79537317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).