3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine

C13H20N2O — CID 83027347

IUPAC3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine
SMILESCC1(C)CC(Nc2cccc(N)c2)CCO1
InChIInChI=1S/C13H20N2O/c1-13(2)9-12(6-7-16-13)15-11-5-3-4-10(14)8-11/h3-5,8,12,15H,6-7,9,14H2,1-2H3
InChIKeyAPQGYBFHLFTDDR-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.64
Rot. Bonds2

About 3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine

3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine (PubChem CID 83027347) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine
PubChem CID83027347
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine
SMILESCC1(C)CC(Nc2cccc(N)c2)CCO1
InChIInChI=1S/C13H20N2O/c1-13(2)9-12(6-7-16-13)15-11-5-3-4-10(14)8-11/h3-5,8,12,15H,6-7,9,14H2,1-2H3
InChIKeyAPQGYBFHLFTDDR-UHFFFAOYSA-N
XLogP2.64
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.64
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

1-N-(2,2-dimethyloxan-4-yl)-2-methylbenzene-1,4-diamine
CID 83028141
1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine
CID 83027343
6-N-(2,2-dimethyloxan-4-yl)pyridine-2,6-diamine
CID 83040213
2-amino-4-[(2,2-dimethyloxan-4-yl)amino]-N-methylbenzenesulfonamide
CID 83035007
(4R)-N-(4-chlorophenyl)-2,2-dimethyloxan-4-amine
CID 40899638
N-(2,2-dimethyloxan-4-yl)pyridin-4-amine
CID 83028490
1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 83026930
1-[4-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone
CID 114468372
4-N-(2,2-dimethyloxan-4-yl)-6-hydrazinylpyrimidine-2,4-diamine
CID 83039065
4-chloro-1-N-(2,2-dimethyloxan-4-yl)benzene-1,2-diamine
CID 83027979
6-N-(2,2-dimethyloxan-4-yl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102719095
N-(2,2-dimethyloxan-4-yl)-6-methylpyridin-2-amine
CID 83028574

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine (CID 83027347) is 3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine is CC1(C)CC(Nc2cccc(N)c2)CCO1.
What is the InChIKey of 3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine?
The InChIKey is APQGYBFHLFTDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-13(2)9-12(6-7-16-13)15-11-5-3-4-10(14)8-11/h3-5,8,12,15H,6-7,9,14H2,1-2H3.
What are the key properties of 3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine?
3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine has a molecular weight of 220.32 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2-dimethyloxan-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 83027347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).