5-[(2-nitroanilino)methyl]adamantan-2-ol

C17H22N2O3 — CID 70926318

IUPAC5-[(2-nitroanilino)methyl]adamantan-2-ol
SMILESO=[N+]([O-])c1ccccc1NCC12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C17H22N2O3/c20-16-12-5-11-6-13(16)9-17(7-11,8-12)10-18-14-3-1-2-4-15(14)19(21)22/h1-4,11-13,16,18,20H,5-10H2
InChIKeyWBYUOUWXLQDVAU-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.19
Rot. Bonds4

About 5-[(2-nitroanilino)methyl]adamantan-2-ol

5-[(2-nitroanilino)methyl]adamantan-2-ol (PubChem CID 70926318) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-[(2-nitroanilino)methyl]adamantan-2-ol.

Molecular Properties

Compound Name5-[(2-nitroanilino)methyl]adamantan-2-ol
PubChem CID70926318
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name5-[(2-nitroanilino)methyl]adamantan-2-ol
SMILESO=[N+]([O-])c1ccccc1NCC12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C17H22N2O3/c20-16-12-5-11-6-13(16)9-17(7-11,8-12)10-18-14-3-1-2-4-15(14)19(21)22/h1-4,11-13,16,18,20H,5-10H2
InChIKeyWBYUOUWXLQDVAU-UHFFFAOYSA-N
XLogP3.19
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
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

4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 4920567
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol
CID 133313137
N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide
CID 42033141
N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 42925036
4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 58325175
4-[(2-nitroanilino)methyl]phenol
CID 43425831
N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
CID 79970017
N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-2-nitroaniline
CID 133491716
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 103989902
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066

Frequently Asked Questions

What is the IUPAC name of 5-[(2-nitroanilino)methyl]adamantan-2-ol?
The IUPAC name of 5-[(2-nitroanilino)methyl]adamantan-2-ol (CID 70926318) is 5-[(2-nitroanilino)methyl]adamantan-2-ol.
What is the SMILES notation for 5-[(2-nitroanilino)methyl]adamantan-2-ol?
The canonical SMILES for 5-[(2-nitroanilino)methyl]adamantan-2-ol is O=[N+]([O-])c1ccccc1NCC12CC3CC(C1)C(O)C(C3)C2.
What is the InChIKey of 5-[(2-nitroanilino)methyl]adamantan-2-ol?
The InChIKey is WBYUOUWXLQDVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16-12-5-11-6-13(16)9-17(7-11,8-12)10-18-14-3-1-2-4-15(14)19(21)22/h1-4,11-13,16,18,20H,5-10H2.
What are the key properties of 5-[(2-nitroanilino)methyl]adamantan-2-ol?
5-[(2-nitroanilino)methyl]adamantan-2-ol has a molecular weight of 302.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitroanilino)methyl]adamantan-2-ol is sourced from PubChem (CID 70926318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).