N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine

C14H22N4O2 — CID 106025324

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
SMILESCc1cnc(CNCC2CCCN2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O2/c1-10-7-16-13(11(2)14(10)18(19)20)9-15-8-12-5-4-6-17(12)3/h7,12,15H,4-6,8-9H2,1-3H3
InChIKeyGTLBQTIUCZWAFA-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.79
Rot. Bonds5

About N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine (PubChem CID 106025324) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
PubChem CID106025324
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
SMILESCc1cnc(CNCC2CCCN2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O2/c1-10-7-16-13(11(2)14(10)18(19)20)9-15-8-12-5-4-6-17(12)3/h7,12,15H,4-6,8-9H2,1-3H3
InChIKeyGTLBQTIUCZWAFA-UHFFFAOYSA-N
XLogP1.79
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.79
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

3-[[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]methyl]cyclohexan-1-ol
CID 106132301
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine
CID 103185680
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 103185558
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 103185606
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 103185557
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N-methylpiperidin-3-amine
CID 103186282
[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol
CID 103182849
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine
CID 103185688
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
CID 103185857
4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 106029026
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 103186194

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine (CID 106025324) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine is Cc1cnc(CNCC2CCCN2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The InChIKey is GTLBQTIUCZWAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10-7-16-13(11(2)14(10)18(19)20)9-15-8-12-5-4-6-17(12)3/h7,12,15H,4-6,8-9H2,1-3H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine has a molecular weight of 278.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 106025324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).