3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine

C14H24N4O2 — CID 103185605

IUPAC3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCc1cnc(CNC(C)CCN(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H24N4O2/c1-10-8-16-13(12(3)14(10)18(19)20)9-15-11(2)6-7-17(4)5/h8,11,15H,6-7,9H2,1-5H3
InChIKeyKUEMQMQMXUISTA-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.04
Rot. Bonds7

About 3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine

3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine (PubChem CID 103185605) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
PubChem CID103185605
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCc1cnc(CNC(C)CCN(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H24N4O2/c1-10-8-16-13(12(3)14(10)18(19)20)9-15-11(2)6-7-17(4)5/h8,11,15H,6-7,9H2,1-5H3
InChIKeyKUEMQMQMXUISTA-UHFFFAOYSA-N
XLogP2.04
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.04
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-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-methoxypropan-2-amine
CID 103185419
4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol
CID 103185836
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
CID 103185915
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 103185657
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
4-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 103186137
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine
CID 103185886
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-pyridin-3-ylethanamine
CID 103185520
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 103185437
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
CID 103182406
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine
CID 103185873

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The IUPAC name of 3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine (CID 103185605) is 3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The canonical SMILES for 3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine is Cc1cnc(CNC(C)CCN(C)C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The InChIKey is KUEMQMQMXUISTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-10-8-16-13(12(3)14(10)18(19)20)9-15-11(2)6-7-17(4)5/h8,11,15H,6-7,9H2,1-5H3.
What are the key properties of 3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine has a molecular weight of 280.37 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine is sourced from PubChem (CID 103185605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).