1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine

C12H18N4O4 — CID 66221780

IUPAC1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
SMILESCC(CNCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N(C)C
InChIInChI=1S/C12H18N4O4/c1-9(14(2)3)7-13-8-10-4-5-11(15(17)18)6-12(10)16(19)20/h4-6,9,13H,7-8H2,1-3H3
InChIKeyHAAZUNYIJYWITM-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.54
Rot. Bonds7

About 1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine

1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine (PubChem CID 66221780) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
PubChem CID66221780
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
SMILESCC(CNCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N(C)C
InChIInChI=1S/C12H18N4O4/c1-9(14(2)3)7-13-8-10-4-5-11(15(17)18)6-12(10)16(19)20/h4-6,9,13H,7-8H2,1-3H3
InChIKeyHAAZUNYIJYWITM-UHFFFAOYSA-N
XLogP1.54
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.54
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'}

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Related Compounds

N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
N-[(2,4-dinitrophenyl)methyl]hexan-1-amine
CID 66221782
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
CID 66224134
2-[(2,4-dinitrophenyl)methylamino]-N-ethylacetamide
CID 66221346
N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
CID 66222839
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107272008
4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 66222011
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine?
The IUPAC name of 1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine (CID 66221780) is 1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine is CC(CNCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N(C)C.
What is the InChIKey of 1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine?
The InChIKey is HAAZUNYIJYWITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-9(14(2)3)7-13-8-10-4-5-11(15(17)18)6-12(10)16(19)20/h4-6,9,13H,7-8H2,1-3H3.
What are the key properties of 1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine?
1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine has a molecular weight of 282.30 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 66221780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).