N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine

C16H18N4O3 — CID 3637125

IUPACN-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine
SMILESCCCCOc1ccccc1C=NNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C16H18N4O3/c1-2-3-10-23-15-7-5-4-6-13(15)11-18-19-16-9-8-14(12-17-16)20(21)22/h4-9,11-12H,2-3,10H2,1H3,(H,17,19)
InChIKeyNHYXSSJZUSDLMX-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.61
Rot. Bonds8

About N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine

N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine (PubChem CID 3637125) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine
PubChem CID3637125
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine
SMILESCCCCOc1ccccc1C=NNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C16H18N4O3/c1-2-3-10-23-15-7-5-4-6-13(15)11-18-19-16-9-8-14(12-17-16)20(21)22/h4-9,11-12H,2-3,10H2,1H3,(H,17,19)
InChIKeyNHYXSSJZUSDLMX-UHFFFAOYSA-N
XLogP3.61
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[[2-[3-(2-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3666072
2,3-dibromo-6-ethoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3744788
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-5-nitropyridin-2-amine
CID 21374211
N-[(Z)-2-ethylbutylideneamino]-5-nitropyridin-2-amine
CID 5355685
N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3684648
N-[(E)-1H-indol-3-ylmethylideneamino]-5-nitropyridin-2-amine
CID 135549675
4-nitro-2-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135563463
N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103998
N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3357833
N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110339479
2,6-dimethoxy-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135473372
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3717617

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine?
The IUPAC name of N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine (CID 3637125) is N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine is CCCCOc1ccccc1C=NNc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine?
The InChIKey is NHYXSSJZUSDLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-3-10-23-15-7-5-4-6-13(15)11-18-19-16-9-8-14(12-17-16)20(21)22/h4-9,11-12H,2-3,10H2,1H3,(H,17,19).
What are the key properties of N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine?
N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine has a molecular weight of 314.35 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine is sourced from PubChem (CID 3637125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).