4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline

C12H13N5 — CID 150029396

IUPAC4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline
SMILES[N-]=[N+]=NC1(N)C=CC(c2ccc(N)cc2)=CC1
InChIInChI=1S/C12H13N5/c13-11-3-1-9(2-4-11)10-5-7-12(14,8-6-10)16-17-15/h1-7H,8,13-14H2
InChIKeyDGXYACFICJBVOF-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.58
Rot. Bonds2

About 4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline

4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline (PubChem CID 150029396) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline.

Molecular Properties

Compound Name4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline
PubChem CID150029396
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline
SMILES[N-]=[N+]=NC1(N)C=CC(c2ccc(N)cc2)=CC1
InChIInChI=1S/C12H13N5/c13-11-3-1-9(2-4-11)10-5-7-12(14,8-6-10)16-17-15/h1-7H,8,13-14H2
InChIKeyDGXYACFICJBVOF-UHFFFAOYSA-N
XLogP2.58
TPSA100.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline
CID 152526557
4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride
CID 172857422
4-[(4R)-4-amino-4-phenylcyclohexa-1,5-dien-1-yl]aniline
CID 97303996
4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline
CID 162087611
4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline
CID 152565245
4-[1-(4-aminophenyl)-4-phenylcyclohexa-2,4-dien-1-yl]aniline
CID 70010989
4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline
CID 158841519
4-(4-amino-4-morpholin-4-ylcyclohexa-1,5-dien-1-yl)aniline
CID 150567909
4-[1-(4-aminophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline
CID 66911320
4-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 143057958
2-[2-[4-[1-amino-4-(4-aminophenyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]ethanol
CID 139831884
4-(4-aminophenyl)cyclohexa-3,5-diene-1,1,2-triamine
CID 69280417

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline?
The IUPAC name of 4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline (CID 150029396) is 4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline.
What is the SMILES notation for 4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline?
The canonical SMILES for 4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline is [N-]=[N+]=NC1(N)C=CC(c2ccc(N)cc2)=CC1.
What is the InChIKey of 4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline?
The InChIKey is DGXYACFICJBVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c13-11-3-1-9(2-4-11)10-5-7-12(14,8-6-10)16-17-15/h1-7H,8,13-14H2.
What are the key properties of 4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline?
4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline has a molecular weight of 227.27 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline is sourced from PubChem (CID 150029396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).