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

C8H14N2 — CID 126636048

IUPACN'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine
SMILESCC1=CC=CCC1NCN
InChIInChI=1S/C8H14N2/c1-7-4-2-3-5-8(7)10-6-9/h2-4,8,10H,5-6,9H2,1H3
InChIKeyLYSWBWXDXHMZMZ-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.77
Rot. Bonds2

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

N'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine (PubChem CID 126636048) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is N'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine.

Molecular Properties

Compound NameN'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine
PubChem CID126636048
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC NameN'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine
SMILESCC1=CC=CCC1NCN
InChIInChI=1S/C8H14N2/c1-7-4-2-3-5-8(7)10-6-9/h2-4,8,10H,5-6,9H2,1H3
InChIKeyLYSWBWXDXHMZMZ-UHFFFAOYSA-N
XLogP0.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
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'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine?
The IUPAC name of N'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine (CID 126636048) is N'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine.
What is the SMILES notation for N'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine?
The canonical SMILES for N'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine is CC1=CC=CCC1NCN.
What is the InChIKey of N'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine?
The InChIKey is LYSWBWXDXHMZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-7-4-2-3-5-8(7)10-6-9/h2-4,8,10H,5-6,9H2,1H3.
What are the key properties of N'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine?
N'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine has a molecular weight of 138.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylcyclohexa-2,4-dien-1-yl)methanediamine is sourced from PubChem (CID 126636048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).