[2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine

C18H18N4O2 — CID 67901652

IUPAC[2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine
SMILESCC(c1ccc(-c2ccccc2CN)c([N+](=O)[O-])c1)n1ccnc1
InChIInChI=1S/C18H18N4O2/c1-13(21-9-8-20-12-21)14-6-7-17(18(10-14)22(23)24)16-5-3-2-4-15(16)11-19/h2-10,12-13H,11,19H2,1H3
InChIKeyXDDZDNVAKPSBKG-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.53
Rot. Bonds5

About [2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine

[2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine (PubChem CID 67901652) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is [2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine
PubChem CID67901652
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name[2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine
SMILESCC(c1ccc(-c2ccccc2CN)c([N+](=O)[O-])c1)n1ccnc1
InChIInChI=1S/C18H18N4O2/c1-13(21-9-8-20-12-21)14-6-7-17(18(10-14)22(23)24)16-5-3-2-4-15(16)11-19/h2-10,12-13H,11,19H2,1H3
InChIKeyXDDZDNVAKPSBKG-UHFFFAOYSA-N
XLogP3.53
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine?
The IUPAC name of [2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine (CID 67901652) is [2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine.
What is the SMILES notation for [2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine?
The canonical SMILES for [2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine is CC(c1ccc(-c2ccccc2CN)c([N+](=O)[O-])c1)n1ccnc1.
What is the InChIKey of [2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine?
The InChIKey is XDDZDNVAKPSBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-13(21-9-8-20-12-21)14-6-7-17(18(10-14)22(23)24)16-5-3-2-4-15(16)11-19/h2-10,12-13H,11,19H2,1H3.
What are the key properties of [2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine?
[2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine has a molecular weight of 322.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1-imidazol-1-ylethyl)-2-nitrophenyl]phenyl]methanamine is sourced from PubChem (CID 67901652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).