4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine

C16H27N3 — CID 154148879

IUPAC4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine
SMILESCC(C)CCN(CCC(C)C)C1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C16H27N3/c1-13(2)9-11-19(12-10-14(3)4)16-7-5-15(18-17)6-8-16/h5,7-8,13-14H,6,9-12H2,1-4H3
InChIKeyIEAIRBBRIGJNDN-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.90
Rot. Bonds7

About 4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine

4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine (PubChem CID 154148879) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine
PubChem CID154148879
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine
SMILESCC(C)CCN(CCC(C)C)C1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C16H27N3/c1-13(2)9-11-19(12-10-14(3)4)16-7-5-15(18-17)6-8-16/h5,7-8,13-14H,6,9-12H2,1-4H3
InChIKeyIEAIRBBRIGJNDN-UHFFFAOYSA-N
XLogP3.90
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.90
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 4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine (CID 154148879) is 4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine is CC(C)CCN(CCC(C)C)C1=CCC(=[N+]=[N-])C=C1.
What is the InChIKey of 4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is IEAIRBBRIGJNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-13(2)9-11-19(12-10-14(3)4)16-7-5-15(18-17)6-8-16/h5,7-8,13-14H,6,9-12H2,1-4H3.
What are the key properties of 4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine?
4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 154148879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).