2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine

C13H21N3O2 — CID 112649572

IUPAC2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine
SMILESCc1cc(NC(C)(CN)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-9(2)13(4,8-14)15-11-5-10(3)6-12(7-11)16(17)18/h5-7,9,15H,8,14H2,1-4H3
InChIKeyFTEHSDGDAFJMEX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.69
Rot. Bonds5

About 2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine

2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine (PubChem CID 112649572) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine.

Molecular Properties

Compound Name2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine
PubChem CID112649572
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine
SMILESCc1cc(NC(C)(CN)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-9(2)13(4,8-14)15-11-5-10(3)6-12(7-11)16(17)18/h5-7,9,15H,8,14H2,1-4H3
InChIKeyFTEHSDGDAFJMEX-UHFFFAOYSA-N
XLogP2.69
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749964
3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline
CID 112649252
2,3-dimethyl-2-N-(4-nitro-2-pyridinyl)butane-1,2-diamine
CID 113284079
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
2,3-dimethyl-2-N-(4-methylphenyl)butane-1,2-diamine
CID 65378377
N-(2-methoxypropyl)-3-methyl-5-nitroaniline
CID 102699037
3-methyl-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484162
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol
CID 105058448
methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate
CID 115981661
ethyl 2-(3-methyl-5-nitroanilino)propanoate
CID 112649121

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine?
The IUPAC name of 2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine (CID 112649572) is 2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine.
What is the SMILES notation for 2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine?
The canonical SMILES for 2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine is Cc1cc(NC(C)(CN)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine?
The InChIKey is FTEHSDGDAFJMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)13(4,8-14)15-11-5-10(3)6-12(7-11)16(17)18/h5-7,9,15H,8,14H2,1-4H3.
What are the key properties of 2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine?
2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine has a molecular weight of 251.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine is sourced from PubChem (CID 112649572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).