N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine

C14H18N4O2 — CID 62221100

IUPACN-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-11(2)16-9-14-15-7-8-17(14)10-12-5-3-4-6-13(12)18(19)20/h3-8,11,16H,9-10H2,1-2H3
InChIKeyDZFCVGWMQIMPKZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.34
Rot. Bonds6

About N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine

N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine (PubChem CID 62221100) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
PubChem CID62221100
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-11(2)16-9-14-15-7-8-17(14)10-12-5-3-4-6-13(12)18(19)20/h3-8,11,16H,9-10H2,1-2H3
InChIKeyDZFCVGWMQIMPKZ-UHFFFAOYSA-N
XLogP2.34
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.34
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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Related Compounds

N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706
2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid
CID 115463174
N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine
CID 66404333
2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351853
N-ethyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79101759
1-ethyl-3-[(2-nitrophenyl)methylamino]pyrazin-2-one
CID 62927584
N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181334
(1R)-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648797
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 62221803
N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 79556012
N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 63746341
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine (CID 62221100) is N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nccn1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine?
The InChIKey is DZFCVGWMQIMPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-11(2)16-9-14-15-7-8-17(14)10-12-5-3-4-6-13(12)18(19)20/h3-8,11,16H,9-10H2,1-2H3.
What are the key properties of N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine?
N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine has a molecular weight of 274.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62221100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).