N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine

C12H19N3O2 — CID 115551200

IUPACN,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
SMILESCNCCCN(C)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-10-6-4-7-11(15(16)17)12(10)14(3)9-5-8-13-2/h4,6-7,13H,5,8-9H2,1-3H3
InChIKeyDETSUSPSWODBKV-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.95
Rot. Bonds6

About N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine

N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine (PubChem CID 115551200) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
PubChem CID115551200
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
SMILESCNCCCN(C)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-10-6-4-7-11(15(16)17)12(10)14(3)9-5-8-13-2/h4,6-7,13H,5,8-9H2,1-3H3
InChIKeyDETSUSPSWODBKV-UHFFFAOYSA-N
XLogP1.95
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-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,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline
CID 133398109
N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline
CID 133439171
2-(N-ethyl-2-methyl-6-nitroanilino)ethanol
CID 115553982
4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid
CID 113419658
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
N,2-dimethyl-N-(morpholin-2-ylmethyl)-6-nitroaniline
CID 115553948
N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine
CID 79882155
N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 113335448
N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 115558582
N-methyl-2-(2-methyl-6-nitrophenoxy)propan-1-amine
CID 115554059
2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925
methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate
CID 60714670

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine (CID 115551200) is N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine is CNCCCN(C)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine?
The InChIKey is DETSUSPSWODBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-10-6-4-7-11(15(16)17)12(10)14(3)9-5-8-13-2/h4,6-7,13H,5,8-9H2,1-3H3.
What are the key properties of N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine?
N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine has a molecular weight of 237.30 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 115551200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).