N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine

C14H16N4O2 — CID 66162946

IUPACN-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cncn2C2CC2)cc1
InChIInChI=1S/C14H16N4O2/c19-18(20)13-3-1-11(2-4-13)7-15-8-14-9-16-10-17(14)12-5-6-12/h1-4,9-10,12,15H,5-8H2
InChIKeyZXWABXZJDZCQOK-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.42
Rot. Bonds6

About N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine

N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 66162946) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
PubChem CID66162946
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cncn2C2CC2)cc1
InChIInChI=1S/C14H16N4O2/c19-18(20)13-3-1-11(2-4-13)7-15-8-14-9-16-10-17(14)12-5-6-12/h1-4,9-10,12,15H,5-8H2
InChIKeyZXWABXZJDZCQOK-UHFFFAOYSA-N
XLogP2.42
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.42
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 N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine (CID 66162946) is N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine is O=[N+]([O-])c1ccc(CNCc2cncn2C2CC2)cc1.
What is the InChIKey of N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is ZXWABXZJDZCQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c19-18(20)13-3-1-11(2-4-13)7-15-8-14-9-16-10-17(14)12-5-6-12/h1-4,9-10,12,15H,5-8H2.
What are the key properties of N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine has a molecular weight of 272.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 66162946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).