3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine

C13H16N4O2 — CID 82558751

IUPAC3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine
SMILESNCCCn1ccnc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O2/c14-5-2-7-16-8-6-15-13(16)10-11-3-1-4-12(9-11)17(18)19/h1,3-4,6,8-9H,2,5,7,10,14H2
InChIKeyIECOLKIBDYIHAD-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.73
Rot. Bonds6

About 3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine

3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine (PubChem CID 82558751) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine
PubChem CID82558751
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine
SMILESNCCCn1ccnc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O2/c14-5-2-7-16-8-6-15-13(16)10-11-3-1-4-12(9-11)17(18)19/h1,3-4,6,8-9H,2,5,7,10,14H2
InChIKeyIECOLKIBDYIHAD-UHFFFAOYSA-N
XLogP1.73
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.73
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

3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine
CID 82559262
2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine
CID 82558035
3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558759
4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine
CID 82558169
2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558761
4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline
CID 82558650
3-[2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]propan-1-amine
CID 82558553
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
2-(2-bromophenyl)-1-[(3-nitrophenyl)methyl]imidazole
CID 82562245
3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline
CID 82558685
2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol
CID 82560037
4-[3-(3-nitrophenyl)propyl]pyridine;hydroiodide
CID 174146036

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine?
The IUPAC name of 3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine (CID 82558751) is 3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine is NCCCn1ccnc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine?
The InChIKey is IECOLKIBDYIHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c14-5-2-7-16-8-6-15-13(16)10-11-3-1-4-12(9-11)17(18)19/h1,3-4,6,8-9H,2,5,7,10,14H2.
What are the key properties of 3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine?
3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine has a molecular weight of 260.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine is sourced from PubChem (CID 82558751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).