N,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine

C14H23N3 — CID 21470631

IUPACN,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine
SMILESCCCCN(CCCC)C1C=CC(=[N+]=[N-])C=C1
InChIInChI=1S/C14H23N3/c1-3-5-11-17(12-6-4-2)14-9-7-13(16-15)8-10-14/h7-10,14H,3-6,11-12H2,1-2H3
InChIKeyZKXPBXVNIOZJIY-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.05
Rot. Bonds7

About N,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine

N,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine (PubChem CID 21470631) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is N,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine.

Molecular Properties

Compound NameN,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine
PubChem CID21470631
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC NameN,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine
SMILESCCCCN(CCCC)C1C=CC(=[N+]=[N-])C=C1
InChIInChI=1S/C14H23N3/c1-3-5-11-17(12-6-4-2)14-9-7-13(16-15)8-10-14/h7-10,14H,3-6,11-12H2,1-2H3
InChIKeyZKXPBXVNIOZJIY-UHFFFAOYSA-N
XLogP3.05
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

CID 87638682
CID 87638682
CID 87926225
CID 87926225
CID 129829273
CID 129829273
CID 14440165
CID 14440165
CID 18779426
CID 18779426
CID 18779429
CID 18779429
CID 18779436
CID 18779436
CID 19857749
CID 19857749
CID 19909416
CID 19909416
CID 19931608
CID 19931608
CID 20435816
CID 20435816
CID 21219762
CID 21219762

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine?
The IUPAC name of N,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine (CID 21470631) is N,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine.
What is the SMILES notation for N,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine?
The canonical SMILES for N,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine is CCCCN(CCCC)C1C=CC(=[N+]=[N-])C=C1.
What is the InChIKey of N,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine?
The InChIKey is ZKXPBXVNIOZJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-3-5-11-17(12-6-4-2)14-9-7-13(16-15)8-10-14/h7-10,14H,3-6,11-12H2,1-2H3.
What are the key properties of N,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine?
N,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine has a molecular weight of 233.36 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-diazocyclohexa-2,5-dien-1-amine is sourced from PubChem (CID 21470631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).