4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine

C15H16N4 — CID 174602782

IUPAC4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(c2ccccc2-c2ncc[nH]2)C=C1
InChIInChI=1S/C15H16N4/c16-11-5-7-15(17,8-6-11)13-4-2-1-3-12(13)14-18-9-10-19-14/h1-7,9-10H,8,16-17H2,(H,18,19)
InChIKeyBCGRBQHOFWGMLO-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.03
Rot. Bonds2

About 4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine

4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine (PubChem CID 174602782) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine
PubChem CID174602782
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(c2ccccc2-c2ncc[nH]2)C=C1
InChIInChI=1S/C15H16N4/c16-11-5-7-15(17,8-6-11)13-4-2-1-3-12(13)14-18-9-10-19-14/h1-7,9-10H,8,16-17H2,(H,18,19)
InChIKeyBCGRBQHOFWGMLO-UHFFFAOYSA-N
XLogP2.03
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine (CID 174602782) is 4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine is NC1=CCC(N)(c2ccccc2-c2ncc[nH]2)C=C1.
What is the InChIKey of 4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is BCGRBQHOFWGMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c16-11-5-7-15(17,8-6-11)13-4-2-1-3-12(13)14-18-9-10-19-14/h1-7,9-10H,8,16-17H2,(H,18,19).
What are the key properties of 4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine?
4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 252.32 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-imidazol-2-yl)phenyl]cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 174602782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).