N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine

C12H19N3O3 — CID 81154749

IUPACN'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O3/c1-13-4-5-14(2)9-10-6-11(15(16)17)8-12(7-10)18-3/h6-8,13H,4-5,9H2,1-3H3
InChIKeyDPDWUPUEBLQYRY-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.25
Rot. Bonds7

About N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine

N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 81154749) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID81154749
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O3/c1-13-4-5-14(2)9-10-6-11(15(16)17)8-12(7-10)18-3/h6-8,13H,4-5,9H2,1-3H3
InChIKeyDPDWUPUEBLQYRY-UHFFFAOYSA-N
XLogP1.25
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.25
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'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-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-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine
CID 80736689
methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
CID 81166044
2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
CID 81154362
methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate
CID 81166191
4-[(3-methoxy-5-nitrophenyl)methyl-methylamino]cyclohexan-1-one
CID 81144978
N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine
CID 81145400
3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol
CID 81165975
N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 66221146
N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80724901
1-[3-(3-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486509
3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol
CID 102848414
N'-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 82893709

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine (CID 81154749) is N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is DPDWUPUEBLQYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-13-4-5-14(2)9-10-6-11(15(16)17)8-12(7-10)18-3/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 253.30 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 81154749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).