N'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine

C8H14N2 — CID 90399795

IUPACN'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine
SMILESNCNCC1=CCCC=C1
InChIInChI=1S/C8H14N2/c9-7-10-6-8-4-2-1-3-5-8/h2,4-5,10H,1,3,6-7,9H2
InChIKeyLNGGRPOKLDMRPC-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.77
Rot. Bonds3

About N'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine

N'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine (PubChem CID 90399795) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is N'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine.

Molecular Properties

Compound NameN'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine
PubChem CID90399795
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC NameN'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine
SMILESNCNCC1=CCCC=C1
InChIInChI=1S/C8H14N2/c9-7-10-6-8-4-2-1-3-5-8/h2,4-5,10H,1,3,6-7,9H2
InChIKeyLNGGRPOKLDMRPC-UHFFFAOYSA-N
XLogP0.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine?
The IUPAC name of N'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine (CID 90399795) is N'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine.
What is the SMILES notation for N'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine?
The canonical SMILES for N'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine is NCNCC1=CCCC=C1.
What is the InChIKey of N'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine?
The InChIKey is LNGGRPOKLDMRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c9-7-10-6-8-4-2-1-3-5-8/h2,4-5,10H,1,3,6-7,9H2.
What are the key properties of N'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine?
N'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine has a molecular weight of 138.21 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclohexa-1,5-dien-1-ylmethyl)methanediamine is sourced from PubChem (CID 90399795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).