5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine

C13H22N2 — CID 163693878

IUPAC5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine
SMILESCCC(c1cc(N)cc(N)c1)C(C)(C)C
InChIInChI=1S/C13H22N2/c1-5-12(13(2,3)4)9-6-10(14)8-11(15)7-9/h6-8,12H,5,14-15H2,1-4H3
InChIKeyJVHARUCWIXUMGE-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.39
Rot. Bonds2

About 5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine

5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine (PubChem CID 163693878) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine
PubChem CID163693878
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine
SMILESCCC(c1cc(N)cc(N)c1)C(C)(C)C
InChIInChI=1S/C13H22N2/c1-5-12(13(2,3)4)9-6-10(14)8-11(15)7-9/h6-8,12H,5,14-15H2,1-4H3
InChIKeyJVHARUCWIXUMGE-UHFFFAOYSA-N
XLogP3.39
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine?
The IUPAC name of 5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine (CID 163693878) is 5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine?
The canonical SMILES for 5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine is CCC(c1cc(N)cc(N)c1)C(C)(C)C.
What is the InChIKey of 5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine?
The InChIKey is JVHARUCWIXUMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-5-12(13(2,3)4)9-6-10(14)8-11(15)7-9/h6-8,12H,5,14-15H2,1-4H3.
What are the key properties of 5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine?
5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine has a molecular weight of 206.33 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 163693878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).