N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine

C14H17ClN4O2 — CID 106719100

IUPACN-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc(Cl)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H17ClN4O2/c1-2-5-16-7-13-9-18(10-17-13)8-11-3-4-12(15)6-14(11)19(20)21/h3-4,6,9-10,16H,2,5,7-8H2,1H3
InChIKeyHTAGKQWAOHIGIF-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.99
Rot. Bonds7

About N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine

N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine (PubChem CID 106719100) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
PubChem CID106719100
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc(Cl)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H17ClN4O2/c1-2-5-16-7-13-9-18(10-17-13)8-11-3-4-12(15)6-14(11)19(20)21/h3-4,6,9-10,16H,2,5,7-8H2,1H3
InChIKeyHTAGKQWAOHIGIF-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-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62731938
N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719188
N-[2-[1-[(2,4-dichlorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 79986003
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106718946
N-[2-[1-[(5-chloro-2-fluorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 103049573
N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104717
4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
CID 106720668
N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204456
N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 62101903
N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719409
1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62845547
N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 79556012

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine (CID 106719100) is N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2ccc(Cl)cc2[N+](=O)[O-])cn1.
What is the InChIKey of N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine?
The InChIKey is HTAGKQWAOHIGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-2-5-16-7-13-9-18(10-17-13)8-11-3-4-12(15)6-14(11)19(20)21/h3-4,6,9-10,16H,2,5,7-8H2,1H3.
What are the key properties of N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine?
N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-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-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 106719100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).