3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline

C15H22BrN3 — CID 79174436

IUPAC3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline
SMILESCN1C2CCC1CN(Cc1ccc(N)cc1Br)CC2
InChIInChI=1S/C15H22BrN3/c1-18-13-4-5-14(18)10-19(7-6-13)9-11-2-3-12(17)8-15(11)16/h2-3,8,13-14H,4-7,9-10,17H2,1H3
InChIKeyORFAFWVAGZLRAT-UHFFFAOYSA-N
MW324.27 g/mol
LogP2.70
Rot. Bonds2

About 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline

3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline (PubChem CID 79174436) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline
PubChem CID79174436
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline
SMILESCN1C2CCC1CN(Cc1ccc(N)cc1Br)CC2
InChIInChI=1S/C15H22BrN3/c1-18-13-4-5-14(18)10-19(7-6-13)9-11-2-3-12(17)8-15(11)16/h2-3,8,13-14H,4-7,9-10,17H2,1H3
InChIKeyORFAFWVAGZLRAT-UHFFFAOYSA-N
XLogP2.70
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 52.70
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

3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline
CID 107208482
3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 63171631
1-[(4-amino-2-bromophenyl)methyl]pyrrolidin-3-ol
CID 62941685
3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline
CID 60795850
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330
1-[(4-amino-2-bromophenyl)methyl]piperidin-3-ol
CID 60791980
[3-fluoro-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]methanamine
CID 79175481
2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine
CID 79165590
[3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]furan-2-yl]methanamine
CID 79170746
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 64768274
3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166014
5-methoxy-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenol
CID 82983416

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline (CID 79174436) is 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline is CN1C2CCC1CN(Cc1ccc(N)cc1Br)CC2.
What is the InChIKey of 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline?
The InChIKey is ORFAFWVAGZLRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c1-18-13-4-5-14(18)10-19(7-6-13)9-11-2-3-12(17)8-15(11)16/h2-3,8,13-14H,4-7,9-10,17H2,1H3.
What are the key properties of 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline?
3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline has a molecular weight of 324.27 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline is sourced from PubChem (CID 79174436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).