1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine

C13H22N4O2 — CID 55080504

IUPAC1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine
SMILESCc1cc([N+](=O)[O-])cnc1NC(CN(C)C)C(C)C
InChIInChI=1S/C13H22N4O2/c1-9(2)12(8-16(4)5)15-13-10(3)6-11(7-14-13)17(18)19/h6-7,9,12H,8H2,1-5H3,(H,14,15)
InChIKeyJYHHRRICJRWMKS-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.30
Rot. Bonds6

About 1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine

1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine (PubChem CID 55080504) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine
PubChem CID55080504
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine
SMILESCc1cc([N+](=O)[O-])cnc1NC(CN(C)C)C(C)C
InChIInChI=1S/C13H22N4O2/c1-9(2)12(8-16(4)5)15-13-10(3)6-11(7-14-13)17(18)19/h6-7,9,12H,8H2,1-5H3,(H,14,15)
InChIKeyJYHHRRICJRWMKS-UHFFFAOYSA-N
XLogP2.30
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-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-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine
CID 113457884
1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine
CID 55091839
3-methyl-N-(3-methylbutyl)-5-nitropyridin-2-amine
CID 62477027
3-methyl-N-[1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 62477233
N-hexan-3-yl-3-methyl-5-nitropyridin-2-amine
CID 62476877
3-methyl-5-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 62477893
1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine
CID 62508623
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 62477045
2-[(3-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 62477037
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 62099704
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine
CID 62475344
3-methoxy-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 81077962

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine?
The IUPAC name of 1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine (CID 55080504) is 1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine?
The canonical SMILES for 1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine is Cc1cc([N+](=O)[O-])cnc1NC(CN(C)C)C(C)C.
What is the InChIKey of 1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine?
The InChIKey is JYHHRRICJRWMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9(2)12(8-16(4)5)15-13-10(3)6-11(7-14-13)17(18)19/h6-7,9,12H,8H2,1-5H3,(H,14,15).
What are the key properties of 1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine?
1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine has a molecular weight of 266.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine is sourced from PubChem (CID 55080504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).