N,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine

C11H20N2 — CID 122468443

IUPACN,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine
SMILESCN(C)CN(C)C1(C)C=CC=CC1
InChIInChI=1S/C11H20N2/c1-11(8-6-5-7-9-11)13(4)10-12(2)3/h5-8H,9-10H2,1-4H3
InChIKeyPAQUBFWADTZVQP-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.71
Rot. Bonds3

About N,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine

N,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine (PubChem CID 122468443) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine
PubChem CID122468443
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC NameN,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine
SMILESCN(C)CN(C)C1(C)C=CC=CC1
InChIInChI=1S/C11H20N2/c1-11(8-6-5-7-9-11)13(4)10-12(2)3/h5-8H,9-10H2,1-4H3
InChIKeyPAQUBFWADTZVQP-UHFFFAOYSA-N
XLogP1.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
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,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine?
The IUPAC name of N,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine (CID 122468443) is N,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine?
The canonical SMILES for N,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine is CN(C)CN(C)C1(C)C=CC=CC1.
What is the InChIKey of N,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine?
The InChIKey is PAQUBFWADTZVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-11(8-6-5-7-9-11)13(4)10-12(2)3/h5-8H,9-10H2,1-4H3.
What are the key properties of N,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine?
N,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine has a molecular weight of 180.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-(1-methylcyclohexa-2,4-dien-1-yl)methanediamine is sourced from PubChem (CID 122468443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).