2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine

C18H24N4O2 — CID 113258948

IUPAC2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine
SMILESCCCNc1ccc([N+](=O)[O-])c(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C18H24N4O2/c1-4-12-19-17-11-10-16(22(23)24)18(20-17)21(14(2)3)13-15-8-6-5-7-9-15/h5-11,14H,4,12-13H2,1-3H3,(H,19,20)
InChIKeyMSOCSRQSWPNPHO-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.23
Rot. Bonds8

About 2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine

2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine (PubChem CID 113258948) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine
PubChem CID113258948
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine
SMILESCCCNc1ccc([N+](=O)[O-])c(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C18H24N4O2/c1-4-12-19-17-11-10-16(22(23)24)18(20-17)21(14(2)3)13-15-8-6-5-7-9-15/h5-11,14H,4,12-13H2,1-3H3,(H,19,20)
InChIKeyMSOCSRQSWPNPHO-UHFFFAOYSA-N
XLogP4.23
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.23
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

2-N-ethyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine
CID 80775846
5-nitro-6-phenylmethoxy-N-propylpyridin-2-amine
CID 80845026
3-nitro-2-N-phenyl-6-N-propylpyridine-2,6-diamine
CID 80768548
2-[[3-nitro-6-(propylamino)-2-pyridinyl]-propylamino]ethanol
CID 80795713
2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 115988738
6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine
CID 80888313
2-N-butan-2-yl-2-N-butyl-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80788368
2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80803530
6-butyl-5-nitro-N-propylpyridin-2-amine
CID 106659336
2-N-butan-2-yl-6-N-ethyl-2-N-methyl-3-nitropyridine-2,6-diamine
CID 80774148
6-hydrazinyl-3-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 80902169
4-methyl-1-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]pentan-2-ol
CID 107159646

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine?
The IUPAC name of 2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine (CID 113258948) is 2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine.
What is the SMILES notation for 2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine?
The canonical SMILES for 2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine is CCCNc1ccc([N+](=O)[O-])c(N(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of 2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine?
The InChIKey is MSOCSRQSWPNPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-4-12-19-17-11-10-16(22(23)24)18(20-17)21(14(2)3)13-15-8-6-5-7-9-15/h5-11,14H,4,12-13H2,1-3H3,(H,19,20).
What are the key properties of 2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine?
2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine has a molecular weight of 328.42 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine is sourced from PubChem (CID 113258948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).