N-(2-methoxy-5-nitrophenyl)adamantan-2-amine

C17H22N2O3 — CID 760268

IUPACN-(2-methoxy-5-nitrophenyl)adamantan-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H22N2O3/c1-22-16-3-2-14(19(20)21)9-15(16)18-17-12-5-10-4-11(7-12)8-13(17)6-10/h2-3,9-13,17-18H,4-8H2,1H3
InChIKeySRGWXRXXKNMPJW-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.84
Rot. Bonds4

About N-(2-methoxy-5-nitrophenyl)adamantan-2-amine

N-(2-methoxy-5-nitrophenyl)adamantan-2-amine (PubChem CID 760268) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)adamantan-2-amine.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)adamantan-2-amine
PubChem CID760268
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC NameN-(2-methoxy-5-nitrophenyl)adamantan-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H22N2O3/c1-22-16-3-2-14(19(20)21)9-15(16)18-17-12-5-10-4-11(7-12)8-13(17)6-10/h2-3,9-13,17-18H,4-8H2,1H3
InChIKeySRGWXRXXKNMPJW-UHFFFAOYSA-N
XLogP3.84
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)adamantan-2-amine?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)adamantan-2-amine (CID 760268) is N-(2-methoxy-5-nitrophenyl)adamantan-2-amine.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)adamantan-2-amine?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)adamantan-2-amine is COc1ccc([N+](=O)[O-])cc1NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)adamantan-2-amine?
The InChIKey is SRGWXRXXKNMPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-22-16-3-2-14(19(20)21)9-15(16)18-17-12-5-10-4-11(7-12)8-13(17)6-10/h2-3,9-13,17-18H,4-8H2,1H3.
What are the key properties of N-(2-methoxy-5-nitrophenyl)adamantan-2-amine?
N-(2-methoxy-5-nitrophenyl)adamantan-2-amine has a molecular weight of 302.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)adamantan-2-amine is sourced from PubChem (CID 760268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).