N'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine

C12H20N2 — CID 178080661

IUPACN'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine
SMILESC=C(CC)C1C=CC(NCNC)=CC1
InChIInChI=1S/C12H20N2/c1-4-10(2)11-5-7-12(8-6-11)14-9-13-3/h5,7-8,11,13-14H,2,4,6,9H2,1,3H3
InChIKeyPLRJJMIIEBNSOJ-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.18
Rot. Bonds5

About N'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine

N'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine (PubChem CID 178080661) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is N'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine.

Molecular Properties

Compound NameN'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine
PubChem CID178080661
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC NameN'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine
SMILESC=C(CC)C1C=CC(NCNC)=CC1
InChIInChI=1S/C12H20N2/c1-4-10(2)11-5-7-12(8-6-11)14-9-13-3/h5,7-8,11,13-14H,2,4,6,9H2,1,3H3
InChIKeyPLRJJMIIEBNSOJ-UHFFFAOYSA-N
XLogP2.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine?
The IUPAC name of N'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine (CID 178080661) is N'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine.
What is the SMILES notation for N'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine?
The canonical SMILES for N'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine is C=C(CC)C1C=CC(NCNC)=CC1.
What is the InChIKey of N'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine?
The InChIKey is PLRJJMIIEBNSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-4-10(2)11-5-7-12(8-6-11)14-9-13-3/h5,7-8,11,13-14H,2,4,6,9H2,1,3H3.
What are the key properties of N'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine?
N'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine has a molecular weight of 192.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)-N-methylmethanediamine is sourced from PubChem (CID 178080661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).