1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine

C11H18N4O2 — CID 113227932

IUPAC1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine
SMILESCC(CCN(C)C)Nc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O2/c1-9(6-8-14(2)3)13-10-5-4-7-12-11(10)15(16)17/h4-5,7,9,13H,6,8H2,1-3H3
InChIKeyALQJGGUGTGUKGN-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.74
Rot. Bonds6

About 1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine

1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine (PubChem CID 113227932) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine
PubChem CID113227932
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine
SMILESCC(CCN(C)C)Nc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O2/c1-9(6-8-14(2)3)13-10-5-4-7-12-11(10)15(16)17/h4-5,7,9,13H,6,8H2,1-3H3
InChIKeyALQJGGUGTGUKGN-UHFFFAOYSA-N
XLogP1.74
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.74
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'}

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Related Compounds

N-heptan-2-yl-2-nitropyridin-3-amine
CID 112686460
(2S)-2-[(2-nitro-3-pyridinyl)amino]propan-1-ol
CID 126999846
2-N,2-N-dimethyl-1-N-(2-nitro-3-pyridinyl)propane-1,2-diamine
CID 115586001
3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 80904449
2-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyridin-3-amine
CID 112685164
1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine
CID 114995608
3-[(2-nitro-3-pyridinyl)amino]pentan-1-ol
CID 115644164
2-[(2-nitro-3-pyridinyl)amino]butan-1-ol
CID 115585333
N-methyl-2-nitropyridin-3-amine
CID 555983
1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
CID 62589216
2-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]pyridin-3-amine
CID 112689948
2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile
CID 55037209

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine?
The IUPAC name of 1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine (CID 113227932) is 1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine is CC(CCN(C)C)Nc1cccnc1[N+](=O)[O-].
What is the InChIKey of 1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine?
The InChIKey is ALQJGGUGTGUKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-9(6-8-14(2)3)13-10-5-4-7-12-11(10)15(16)17/h4-5,7,9,13H,6,8H2,1-3H3.
What are the key properties of 1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine?
1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine has a molecular weight of 238.29 g/mol, XLogP of 1.74, 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-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine is sourced from PubChem (CID 113227932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).