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

C14H22ClN3 — CID 154174627

IUPACN,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine
SMILESCCCCN(CCCC)C1=C(Cl)CC(=[N+]=[N-])C=C1
InChIInChI=1S/C14H22ClN3/c1-3-5-9-18(10-6-4-2)14-8-7-12(17-16)11-13(14)15/h7-8H,3-6,9-11H2,1-2H3
InChIKeyPZWFZJVVWCXOFE-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.97
Rot. Bonds7

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

N,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine (PubChem CID 154174627) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is N,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine
PubChem CID154174627
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC NameN,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine
SMILESCCCCN(CCCC)C1=C(Cl)CC(=[N+]=[N-])C=C1
InChIInChI=1S/C14H22ClN3/c1-3-5-9-18(10-6-4-2)14-8-7-12(17-16)11-13(14)15/h7-8H,3-6,9-11H2,1-2H3
InChIKeyPZWFZJVVWCXOFE-UHFFFAOYSA-N
XLogP3.97
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine?
The IUPAC name of N,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine (CID 154174627) is N,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine?
The canonical SMILES for N,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine is CCCCN(CCCC)C1=C(Cl)CC(=[N+]=[N-])C=C1.
What is the InChIKey of N,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine?
The InChIKey is PZWFZJVVWCXOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-3-5-9-18(10-6-4-2)14-8-7-12(17-16)11-13(14)15/h7-8H,3-6,9-11H2,1-2H3.
What are the key properties of N,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine?
N,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine has a molecular weight of 267.80 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-chloro-4-diazocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 154174627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).