4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline

C13H19N3 — CID 155146967

IUPAC4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline
SMILESCN1C2CCC1CN(c1ccc(N)cc1)C2
InChIInChI=1S/C13H19N3/c1-15-12-6-7-13(15)9-16(8-12)11-4-2-10(14)3-5-11/h2-5,12-13H,6-9,14H2,1H3
InChIKeyRRKDURYCRYTWMQ-UHFFFAOYSA-N
MW217.32 g/mol
LogP1.55
Rot. Bonds1

About 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline

4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline (PubChem CID 155146967) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline.

Molecular Properties

Compound Name4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline
PubChem CID155146967
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline
SMILESCN1C2CCC1CN(c1ccc(N)cc1)C2
InChIInChI=1S/C13H19N3/c1-15-12-6-7-13(15)9-16(8-12)11-4-2-10(14)3-5-11/h2-5,12-13H,6-9,14H2,1H3
InChIKeyRRKDURYCRYTWMQ-UHFFFAOYSA-N
XLogP1.55
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline?
The IUPAC name of 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline (CID 155146967) is 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline.
What is the SMILES notation for 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline?
The canonical SMILES for 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline is CN1C2CCC1CN(c1ccc(N)cc1)C2.
What is the InChIKey of 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline?
The InChIKey is RRKDURYCRYTWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-15-12-6-7-13(15)9-16(8-12)11-4-2-10(14)3-5-11/h2-5,12-13H,6-9,14H2,1H3.
What are the key properties of 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline?
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline has a molecular weight of 217.32 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline is sourced from PubChem (CID 155146967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).