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

C13H21N3O2 — CID 103185432

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
SMILESCc1cnc(CNCCC(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O2/c1-9(2)5-6-14-8-12-11(4)13(16(17)18)10(3)7-15-12/h7,9,14H,5-6,8H2,1-4H3
InChIKeyZWVWXIKHZQGWIT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.74
Rot. Bonds6

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

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine (PubChem CID 103185432) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
PubChem CID103185432
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
SMILESCc1cnc(CNCCC(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O2/c1-9(2)5-6-14-8-12-11(4)13(16(17)18)10(3)7-15-12/h7,9,14H,5-6,8H2,1-4H3
InChIKeyZWVWXIKHZQGWIT-UHFFFAOYSA-N
XLogP2.74
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-3-methylsulfanylbutan-1-amine
CID 103185886
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]but-3-en-1-amine
CID 103185857
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 103185555
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 103185437
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine
CID 103185912
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine
CID 103185873
4-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 103186137
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
2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol
CID 106309803
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-methoxypropan-2-amine
CID 103185419

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine (CID 103185432) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine is Cc1cnc(CNCCC(C)C)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine?
The InChIKey is ZWVWXIKHZQGWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)5-6-14-8-12-11(4)13(16(17)18)10(3)7-15-12/h7,9,14H,5-6,8H2,1-4H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine has a molecular weight of 251.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 103185432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).