1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine

C14H21N3 — CID 114041152

IUPAC1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(NC2CN3CCC2CC3)c1N
InChIInChI=1S/C14H21N3/c1-10-3-2-4-12(14(10)15)16-13-9-17-7-5-11(13)6-8-17/h2-4,11,13,16H,5-9,15H2,1H3
InChIKeySHTRWYSAQJXZCD-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.08
Rot. Bonds2

About 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine

1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine (PubChem CID 114041152) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine
PubChem CID114041152
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(NC2CN3CCC2CC3)c1N
InChIInChI=1S/C14H21N3/c1-10-3-2-4-12(14(10)15)16-13-9-17-7-5-11(13)6-8-17/h2-4,11,13,16H,5-9,15H2,1H3
InChIKeySHTRWYSAQJXZCD-UHFFFAOYSA-N
XLogP2.08
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide
CID 43694209
5-(1-azabicyclo[2.2.2]octan-3-ylamino)naphthalen-1-ol
CID 43743060
N-(2-ethylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121623
N-(2-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121544
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile
CID 107106362
N-(2-propylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43687475
N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43684279
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide
CID 43744289
5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine
CID 43451270
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine
CID 43115487
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid
CID 79523086
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 43321974

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine (CID 114041152) is 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine is Cc1cccc(NC2CN3CCC2CC3)c1N.
What is the InChIKey of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine?
The InChIKey is SHTRWYSAQJXZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-10-3-2-4-12(14(10)15)16-13-9-17-7-5-11(13)6-8-17/h2-4,11,13,16H,5-9,15H2,1H3.
What are the key properties of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine?
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine has a molecular weight of 231.34 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 114041152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).