4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline

C17H23N3 — CID 158841519

IUPAC4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline
SMILESNc1ccc(C2=CCC(N)(C3CCNCC3)C=C2)cc1
InChIInChI=1S/C17H23N3/c18-16-3-1-13(2-4-16)14-5-9-17(19,10-6-14)15-7-11-20-12-8-15/h1-6,9,15,20H,7-8,10-12,18-19H2
InChIKeyIYHNMJSGQFOYEC-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.31
Rot. Bonds2

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

4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline (PubChem CID 158841519) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline.

Molecular Properties

Compound Name4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline
PubChem CID158841519
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline
SMILESNc1ccc(C2=CCC(N)(C3CCNCC3)C=C2)cc1
InChIInChI=1S/C17H23N3/c18-16-3-1-13(2-4-16)14-5-9-17(19,10-6-14)15-7-11-20-12-8-15/h1-6,9,15,20H,7-8,10-12,18-19H2
InChIKeyIYHNMJSGQFOYEC-UHFFFAOYSA-N
XLogP2.31
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline?
The IUPAC name of 4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline (CID 158841519) is 4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline.
What is the SMILES notation for 4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline?
The canonical SMILES for 4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline is Nc1ccc(C2=CCC(N)(C3CCNCC3)C=C2)cc1.
What is the InChIKey of 4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline?
The InChIKey is IYHNMJSGQFOYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c18-16-3-1-13(2-4-16)14-5-9-17(19,10-6-14)15-7-11-20-12-8-15/h1-6,9,15,20H,7-8,10-12,18-19H2.
What are the key properties of 4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline?
4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline has a molecular weight of 269.39 g/mol, XLogP of 2.31, 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-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline is sourced from PubChem (CID 158841519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).