3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine

C15H18N4O2 — CID 80807970

IUPAC3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine
SMILESCC(CCNc1nc(N)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H18N4O2/c1-11(12-5-3-2-4-6-12)9-10-17-15-13(19(20)21)7-8-14(16)18-15/h2-8,11H,9-10H2,1H3,(H3,16,17,18)
InChIKeyYYHYSMNXVMWJRX-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.18
Rot. Bonds6

About 3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine

3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine (PubChem CID 80807970) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine
PubChem CID80807970
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine
SMILESCC(CCNc1nc(N)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H18N4O2/c1-11(12-5-3-2-4-6-12)9-10-17-15-13(19(20)21)7-8-14(16)18-15/h2-8,11H,9-10H2,1H3,(H3,16,17,18)
InChIKeyYYHYSMNXVMWJRX-UHFFFAOYSA-N
XLogP3.18
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
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-nitro-N-(3-phenylbutyl)pyridin-2-amine
CID 62404040
2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
CID 102908827
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropan-1-ol
CID 80841044
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 80792164
6-chloro-2-N-(3-phenylbutyl)pyridine-2,3-diamine
CID 115474112
2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802264
3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol
CID 80850691
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 106343419
3-nitro-2-N-(2-pyrazol-1-ylethyl)pyridine-2,6-diamine
CID 80809598
2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine
CID 80819270
3-nitro-2-N-(3-propoxypropyl)pyridine-2,6-diamine
CID 82946841

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine?
The IUPAC name of 3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine (CID 80807970) is 3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine.
What is the SMILES notation for 3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine?
The canonical SMILES for 3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine is CC(CCNc1nc(N)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine?
The InChIKey is YYHYSMNXVMWJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-11(12-5-3-2-4-6-12)9-10-17-15-13(19(20)21)7-8-14(16)18-15/h2-8,11H,9-10H2,1H3,(H3,16,17,18).
What are the key properties of 3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine?
3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine has a molecular weight of 286.34 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine is sourced from PubChem (CID 80807970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).