1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine

C12H19N3O2 — CID 82937547

IUPAC1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
SMILESCc1ccc(NC(C)CN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-9-5-6-11(7-12(9)15(16)17)13-10(2)8-14(3)4/h5-7,10,13H,8H2,1-4H3
InChIKeyKRUZOSZPPOKCBF-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.27
Rot. Bonds5

About 1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine

1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine (PubChem CID 82937547) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
PubChem CID82937547
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
SMILESCc1ccc(NC(C)CN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-9-5-6-11(7-12(9)15(16)17)13-10(2)8-14(3)4/h5-7,10,13H,8H2,1-4H3
InChIKeyKRUZOSZPPOKCBF-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

4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine
CID 63887958
N-but-3-yn-2-yl-4-methyl-3-nitroaniline
CID 114418119
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea
CID 111754156
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline
CID 43718375
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
3-methyl-N-(4-methylsulfanylbutan-2-yl)-4-nitroaniline
CID 113238893
4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline
CID 43785547

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine (CID 82937547) is 1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine is Cc1ccc(NC(C)CN(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine?
The InChIKey is KRUZOSZPPOKCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9-5-6-11(7-12(9)15(16)17)13-10(2)8-14(3)4/h5-7,10,13H,8H2,1-4H3.
What are the key properties of 1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine?
1-N,1-N-dimethyl-2-N-(4-methyl-3-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 1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 82937547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).