N'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine

C10H18N2 — CID 123380853

IUPACN'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine
SMILESC=C(C(C)=CC=CC)N(C)CN
InChIInChI=1S/C10H18N2/c1-5-6-7-9(2)10(3)12(4)8-11/h5-7H,3,8,11H2,1-2,4H3
InChIKeyOZHAHGDTERPMFP-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.87
Rot. Bonds4

About N'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine

N'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine (PubChem CID 123380853) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is N'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine.

Molecular Properties

Compound NameN'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine
PubChem CID123380853
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC NameN'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine
SMILESC=C(C(C)=CC=CC)N(C)CN
InChIInChI=1S/C10H18N2/c1-5-6-7-9(2)10(3)12(4)8-11/h5-7H,3,8,11H2,1-2,4H3
InChIKeyOZHAHGDTERPMFP-UHFFFAOYSA-N
XLogP1.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine?
The IUPAC name of N'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine (CID 123380853) is N'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine.
What is the SMILES notation for N'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine?
The canonical SMILES for N'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine is C=C(C(C)=CC=CC)N(C)CN.
What is the InChIKey of N'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine?
The InChIKey is OZHAHGDTERPMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-5-6-7-9(2)10(3)12(4)8-11/h5-7H,3,8,11H2,1-2,4H3.
What are the key properties of N'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine?
N'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine has a molecular weight of 166.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(3-methylhepta-1,3,5-trien-2-yl)methanediamine is sourced from PubChem (CID 123380853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).