N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine

C21H23N3O2 — CID 4764010

IUPACN-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nc1
InChIInChI=1S/C21H23N3O2/c25-24(26)19-5-6-20(22-13-19)23-18-3-1-17(2-4-18)21-10-14-7-15(11-21)9-16(8-14)12-21/h1-6,13-16H,7-12H2,(H,22,23)
InChIKeyTXMNJLVXRKRYCB-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.20
Rot. Bonds4

About N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine

N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine (PubChem CID 4764010) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine
PubChem CID4764010
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nc1
InChIInChI=1S/C21H23N3O2/c25-24(26)19-5-6-20(22-13-19)23-18-3-1-17(2-4-18)21-10-14-7-15(11-21)9-16(8-14)12-21/h1-6,13-16H,7-12H2,(H,22,23)
InChIKeyTXMNJLVXRKRYCB-UHFFFAOYSA-N
XLogP5.20
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-5-nitropyridin-2-amine
CID 3146297
4-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2842438
N-(5-nitro-2-pyridinyl)adamantane-1-carboxamide
CID 4163230
2-N-methyl-5-N-(5-nitro-2-pyridinyl)pyridine-2,5-diamine
CID 47235500
methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate
CID 125466945
N-(2-methylcyclopropyl)-5-nitropyridin-2-amine
CID 62397740
4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine
CID 4764062
1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl carbamate
CID 175390185
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
1-bromo-3-(4-nitrophenyl)adamantane
CID 2728842
5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine
CID 24623556
3-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2858481

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine (CID 4764010) is N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine?
The InChIKey is TXMNJLVXRKRYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-24(26)19-5-6-20(22-13-19)23-18-3-1-17(2-4-18)21-10-14-7-15(11-21)9-16(8-14)12-21/h1-6,13-16H,7-12H2,(H,22,23).
What are the key properties of N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine?
N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine has a molecular weight of 349.43 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 4764010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).