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

C13H21N3O2 — CID 63887958

IUPAC4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine
SMILESCc1ccc(NC(CN)CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O2/c1-9(2)6-12(8-14)15-11-5-4-10(3)13(7-11)16(17)18/h4-5,7,9,12,15H,6,8,14H2,1-3H3
InChIKeyHNURXNKODVVTLL-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.69
Rot. Bonds6

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

4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine (PubChem CID 63887958) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine.

Molecular Properties

Compound Name4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine
PubChem CID63887958
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine
SMILESCc1ccc(NC(CN)CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O2/c1-9(2)6-12(8-14)15-11-5-4-10(3)13(7-11)16(17)18/h4-5,7,9,12,15H,6,8,14H2,1-3H3
InChIKeyHNURXNKODVVTLL-UHFFFAOYSA-N
XLogP2.69
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
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

1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
CID 82937547
2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine
CID 103594176
1-cyclopentyl-N-(4-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 106738167
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230
N-but-3-yn-2-yl-4-methyl-3-nitroaniline
CID 114418119
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
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
N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 119983426

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine?
The IUPAC name of 4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine (CID 63887958) is 4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine.
What is the SMILES notation for 4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine?
The canonical SMILES for 4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine is Cc1ccc(NC(CN)CC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine?
The InChIKey is HNURXNKODVVTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)6-12(8-14)15-11-5-4-10(3)13(7-11)16(17)18/h4-5,7,9,12,15H,6,8,14H2,1-3H3.
What are the key properties of 4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine?
4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine has a molecular weight of 251.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine is sourced from PubChem (CID 63887958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).