4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline

C15H19N3 — CID 162087611

IUPAC4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline
SMILESNc1ccc(C2=CCC(N)(C3CNC3)C=C2)cc1
InChIInChI=1S/C15H19N3/c16-14-3-1-11(2-4-14)12-5-7-15(17,8-6-12)13-9-18-10-13/h1-7,13,18H,8-10,16-17H2
InChIKeyZDEIBCINYVOWKR-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.53
Rot. Bonds2

About 4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline

4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline (PubChem CID 162087611) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline.

Molecular Properties

Compound Name4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline
PubChem CID162087611
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline
SMILESNc1ccc(C2=CCC(N)(C3CNC3)C=C2)cc1
InChIInChI=1S/C15H19N3/c16-14-3-1-11(2-4-14)12-5-7-15(17,8-6-12)13-9-18-10-13/h1-7,13,18H,8-10,16-17H2
InChIKeyZDEIBCINYVOWKR-UHFFFAOYSA-N
XLogP1.53
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline
CID 158841519
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-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline
CID 152565245
4-[(4R)-4-amino-4-phenylcyclohexa-1,5-dien-1-yl]aniline
CID 97303996
1-morpholin-2-yl-4-phenylcyclohexa-2,4-dien-1-amine
CID 174711228
4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline
CID 150029396
4-[1-(4-aminophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline
CID 66911320
4-[1-(4-aminophenyl)-4-phenylcyclohexa-2,4-dien-1-yl]aniline
CID 70010989
4-(4-amino-4-morpholin-4-ylcyclohexa-1,5-dien-1-yl)aniline
CID 150567909
4-(4-aminophenyl)cyclohexa-3,5-diene-1,1,2-triamine
CID 69280417
4-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 143057958

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline?
The IUPAC name of 4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline (CID 162087611) is 4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline.
What is the SMILES notation for 4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline?
The canonical SMILES for 4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline is Nc1ccc(C2=CCC(N)(C3CNC3)C=C2)cc1.
What is the InChIKey of 4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline?
The InChIKey is ZDEIBCINYVOWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c16-14-3-1-11(2-4-14)12-5-7-15(17,8-6-12)13-9-18-10-13/h1-7,13,18H,8-10,16-17H2.
What are the key properties of 4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline?
4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline has a molecular weight of 241.34 g/mol, XLogP of 1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline is sourced from PubChem (CID 162087611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).