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

C14H17ClN4O2 — CID 106719409

IUPACN-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2ccc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C14H17ClN4O2/c1-10(2)16-6-12-8-18(9-17-12)7-11-3-4-13(19(20)21)5-14(11)15/h3-5,8-10,16H,6-7H2,1-2H3
InChIKeyNHXHIVLREYTSJV-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.99
Rot. Bonds6

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

N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine (PubChem CID 106719409) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
PubChem CID106719409
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2ccc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C14H17ClN4O2/c1-10(2)16-6-12-8-18(9-17-12)7-11-3-4-13(19(20)21)5-14(11)15/h3-5,8-10,16H,6-7H2,1-2H3
InChIKeyNHXHIVLREYTSJV-UHFFFAOYSA-N
XLogP2.99
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719617
4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
CID 106720668
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596
N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719100
[1-[(2,4-dinitrophenyl)methyl]imidazol-4-yl]methanol
CID 106717250
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66399070
3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 106720186
4-[[4-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenol
CID 106719587
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine
CID 78953005
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81350231

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine (CID 106719409) is N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(Cc2ccc([N+](=O)[O-])cc2Cl)cn1.
What is the InChIKey of N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine?
The InChIKey is NHXHIVLREYTSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-10(2)16-6-12-8-18(9-17-12)7-11-3-4-13(19(20)21)5-14(11)15/h3-5,8-10,16H,6-7H2,1-2H3.
What are the key properties of N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine?
N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine has a molecular weight of 308.77 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 106719409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).