N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine

C14H17ClN4O2 — CID 79556012

IUPACN-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nccn1Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O2/c1-2-5-16-9-14-17-6-7-18(14)10-11-8-12(15)3-4-13(11)19(20)21/h3-4,6-8,16H,2,5,9-10H2,1H3
InChIKeyZMOCWTSWWVTDBV-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.99
Rot. Bonds7

About N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine

N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine (PubChem CID 79556012) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
PubChem CID79556012
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nccn1Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O2/c1-2-5-16-9-14-17-6-7-18(14)10-11-8-12(15)3-4-13(11)19(20)21/h3-4,6-8,16H,2,5,9-10H2,1H3
InChIKeyZMOCWTSWWVTDBV-UHFFFAOYSA-N
XLogP2.99
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 62221803
1-[(5-chloro-2-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 79580942
5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline
CID 55064819
N-[[1-[(2,5-dimethylphenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 55048661
N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 103038794
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 115981067
N-[[5-chloro-2-[(1-propylimidazol-2-yl)methyl]phenyl]methyl]propan-1-amine
CID 79739256
[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048987
N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706
N-[[1-[(2,4-dichlorophenyl)methyl]imidazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 42818937
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
N-[[1-[(2,6-dichlorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 55048807

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine (CID 79556012) is N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine is CCCNCc1nccn1Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is ZMOCWTSWWVTDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-2-5-16-9-14-17-6-7-18(14)10-11-8-12(15)3-4-13(11)19(20)21/h3-4,6-8,16H,2,5,9-10H2,1H3.
What are the key properties of N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 308.77 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 79556012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).