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

C12H19N3O2 — CID 102809456

IUPAC2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
SMILESCc1cccc(NCC(C)N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-9-6-5-7-11(12(9)15(16)17)13-8-10(2)14(3)4/h5-7,10,13H,8H2,1-4H3
InChIKeyYVIRUKSLIOBTAH-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.27
Rot. Bonds5

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

2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine (PubChem CID 102809456) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
PubChem CID102809456
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
SMILESCc1cccc(NCC(C)N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-9-6-5-7-11(12(9)15(16)17)13-8-10(2)14(3)4/h5-7,10,13H,8H2,1-4H3
InChIKeyYVIRUKSLIOBTAH-UHFFFAOYSA-N
XLogP2.27
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
CID 114093804
N,N,2,2-tetramethyl-N'-(3-methyl-2-nitrophenyl)propane-1,3-diamine
CID 102604986
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 102604991
1-(3-methyl-2-nitroanilino)pentan-3-ol
CID 102605253
2-N,2-N-dimethyl-1-N-(2-nitro-3-pyridinyl)propane-1,2-diamine
CID 115586001
1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine
CID 133314758
N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 60578967
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
4-(3-methyl-2-nitroanilino)pentan-2-ol
CID 102606014
3-(3-methyl-2-nitroanilino)butan-1-ol
CID 102605197

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine (CID 102809456) is 2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine is Cc1cccc(NCC(C)N(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine?
The InChIKey is YVIRUKSLIOBTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9-6-5-7-11(12(9)15(16)17)13-8-10(2)14(3)4/h5-7,10,13H,8H2,1-4H3.
What are the key properties of 2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine?
2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine has a molecular weight of 237.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 102809456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).