N-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine

C16H15N3O3 — CID 133355569

IUPACN-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine
SMILESCc1cc(N(C)Cc2cc3ccccc3o2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O3/c1-11-7-16(17-9-14(11)19(20)21)18(2)10-13-8-12-5-3-4-6-15(12)22-13/h3-9H,10H2,1-2H3
InChIKeyKDQGBSATLVZGHO-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.68
Rot. Bonds4

About N-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine

N-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine (PubChem CID 133355569) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine
PubChem CID133355569
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC NameN-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine
SMILESCc1cc(N(C)Cc2cc3ccccc3o2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O3/c1-11-7-16(17-9-14(11)19(20)21)18(2)10-13-8-12-5-3-4-6-15(12)22-13/h3-9H,10H2,1-2H3
InChIKeyKDQGBSATLVZGHO-UHFFFAOYSA-N
XLogP3.68
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
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-(1-benzofuran-2-ylmethyl)-N-methylpyridin-2-amine
CID 133355483
2-[6-[1-benzofuran-2-ylmethyl(methyl)amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137263151
N-methylmethanamine;N,N,4-trimethyl-5-nitropyridin-2-amine
CID 161075001
N,4-dimethyl-5-nitro-N-(piperidin-2-ylmethyl)pyridin-2-amine
CID 106642055
[5-[1-benzofuran-2-ylmethyl(methyl)amino]pyrazin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 167863202
1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol
CID 133497056
(2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 124861469
N-(1-benzofuran-2-ylmethyl)-N-methylpyridine-2-carboxamide
CID 110745356
N-(azetidin-3-yl)-N,4-dimethyl-5-nitropyridin-2-amine
CID 79176539
N-(1-benzofuran-2-ylmethyl)-3-tert-butyl-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133492279
2-(2-chlorophenyl)-4-methyl-5-nitropyridine
CID 166436309
2-[1-benzofuran-2-ylmethyl(methyl)amino]acetic acid;hydrochloride
CID 119032828

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine (CID 133355569) is N-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine is Cc1cc(N(C)Cc2cc3ccccc3o2)ncc1[N+](=O)[O-].
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine?
The InChIKey is KDQGBSATLVZGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-11-7-16(17-9-14(11)19(20)21)18(2)10-13-8-12-5-3-4-6-15(12)22-13/h3-9H,10H2,1-2H3.
What are the key properties of N-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine?
N-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine has a molecular weight of 297.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-N,4-dimethyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133355569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).