N'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine

C13H28N2 — CID 170071579

IUPACN'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine
SMILESC=C(C(C)C)N(CCC(C)(C)C)CNC
InChIInChI=1S/C13H28N2/c1-11(2)12(3)15(10-14-7)9-8-13(4,5)6/h11,14H,3,8-10H2,1-2,4-7H3
InChIKeyYEBANQQGGMJJNH-UHFFFAOYSA-N
MW212.38 g/mol
LogP3.07
Rot. Bonds6

About N'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine

N'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine (PubChem CID 170071579) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is N'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine.

Molecular Properties

Compound NameN'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine
PubChem CID170071579
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC NameN'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine
SMILESC=C(C(C)C)N(CCC(C)(C)C)CNC
InChIInChI=1S/C13H28N2/c1-11(2)12(3)15(10-14-7)9-8-13(4,5)6/h11,14H,3,8-10H2,1-2,4-7H3
InChIKeyYEBANQQGGMJJNH-UHFFFAOYSA-N
XLogP3.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine?
The IUPAC name of N'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine (CID 170071579) is N'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine.
What is the SMILES notation for N'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine?
The canonical SMILES for N'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine is C=C(C(C)C)N(CCC(C)(C)C)CNC.
What is the InChIKey of N'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine?
The InChIKey is YEBANQQGGMJJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-11(2)12(3)15(10-14-7)9-8-13(4,5)6/h11,14H,3,8-10H2,1-2,4-7H3.
What are the key properties of N'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine?
N'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine has a molecular weight of 212.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,3-dimethylbutyl)-N-methyl-N'-(3-methylbut-1-en-2-yl)methanediamine is sourced from PubChem (CID 170071579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).