4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine

C16H25N3 — CID 65472351

IUPAC4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine
SMILESCc1ccc(NC2CC3CCCC(C2)N3C)cc1N
InChIInChI=1S/C16H25N3/c1-11-6-7-12(10-16(11)17)18-13-8-14-4-3-5-15(9-13)19(14)2/h6-7,10,13-15,18H,3-5,8-9,17H2,1-2H3
InChIKeyIVAZPJZORLRRMI-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.00
Rot. Bonds2

About 4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine

4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine (PubChem CID 65472351) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine
PubChem CID65472351
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine
SMILESCc1ccc(NC2CC3CCCC(C2)N3C)cc1N
InChIInChI=1S/C16H25N3/c1-11-6-7-12(10-16(11)17)18-13-8-14-4-3-5-15(9-13)19(14)2/h6-7,10,13-15,18H,3-5,8-9,17H2,1-2H3
InChIKeyIVAZPJZORLRRMI-UHFFFAOYSA-N
XLogP3.00
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.00
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-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine
CID 65471399
4-methyl-3-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine
CID 65470253
4-methyl-1-N-(1-methylpiperidin-3-yl)benzene-1,3-diamine
CID 62911293
2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
CID 53302987
1-N-(3,4-dimethylcyclohexyl)-4-methylbenzene-1,3-diamine
CID 64738718
4-methyl-1-N-(2-methylcyclopentyl)benzene-1,3-diamine
CID 63278049
3-N-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyridine-3,5-diamine
CID 104535034
N-[2-methyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]phenyl]acetamide
CID 43672871
5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]pyridine-2-carbothioamide
CID 115488674
5-amino-2-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 120647242
N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 113451938
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131628

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine (CID 65472351) is 4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine is Cc1ccc(NC2CC3CCCC(C2)N3C)cc1N.
What is the InChIKey of 4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine?
The InChIKey is IVAZPJZORLRRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-11-6-7-12(10-16(11)17)18-13-8-14-4-3-5-15(9-13)19(14)2/h6-7,10,13-15,18H,3-5,8-9,17H2,1-2H3.
What are the key properties of 4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine?
4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine has a molecular weight of 259.40 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 65472351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).