N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine

C21H28ClN3O4 — CID 23941200

IUPACN'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
SMILESCOc1cc(CN(Cc2cccc(Cl)c2)CC(C)(C)CN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H28ClN3O4/c1-21(2,13-23)14-24(11-15-6-5-7-17(22)8-15)12-16-9-19(28-3)20(29-4)10-18(16)25(26)27/h5-10H,11-14,23H2,1-4H3
InChIKeyKJKYYADVEWEUDP-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.25
Rot. Bonds10

About N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine

N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine (PubChem CID 23941200) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
PubChem CID23941200
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC NameN'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
SMILESCOc1cc(CN(Cc2cccc(Cl)c2)CC(C)(C)CN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H28ClN3O4/c1-21(2,13-23)14-24(11-15-6-5-7-17(22)8-15)12-16-9-19(28-3)20(29-4)10-18(16)25(26)27/h5-10H,11-14,23H2,1-4H3
InChIKeyKJKYYADVEWEUDP-UHFFFAOYSA-N
XLogP4.25
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine 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'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23877736
N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 23989704
N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23766334
2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
CID 2250821
N'-[(3-chlorophenyl)methyl]-N'-(furan-2-ylmethyl)-2,2-dimethylpropane-1,3-diamine
CID 23935795
N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79652530
N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928805
N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 83004070
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 115557639
2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine
CID 79667471
2-(3-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 62505653
N'-[(3-chlorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine
CID 65247254

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine (CID 23941200) is N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine is COc1cc(CN(Cc2cccc(Cl)c2)CC(C)(C)CN)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine?
The InChIKey is KJKYYADVEWEUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-21(2,13-23)14-24(11-15-6-5-7-17(22)8-15)12-16-9-19(28-3)20(29-4)10-18(16)25(26)27/h5-10H,11-14,23H2,1-4H3.
What are the key properties of N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine?
N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine has a molecular weight of 421.93 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 23941200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).