N-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine

C20H28BrNO — CID 4721887

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1ccc(Br)cc1CNC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C20H28BrNO/c1-18-7-14-8-19(2,11-18)13-20(9-14,12-18)22-10-15-6-16(21)4-5-17(15)23-3/h4-6,14,22H,7-13H2,1-3H3
InChIKeyBMSKZYQEVKGOFK-UHFFFAOYSA-N
MW378.35 g/mol
LogP5.30
Rot. Bonds4

About N-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine

N-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 4721887) has the molecular formula C20H28BrNO and a molecular weight of 378.35 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
PubChem CID4721887
Molecular FormulaC20H28BrNO
Molecular Weight378.35 g/mol
Exact Mass377.14
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1ccc(Br)cc1CNC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C20H28BrNO/c1-18-7-14-8-19(2,11-18)13-20(9-14,12-18)22-10-15-6-16(21)4-5-17(15)23-3/h4-6,14,22H,7-13H2,1-3H3
InChIKeyBMSKZYQEVKGOFK-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.35
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (CID 4721887) is N-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is COc1ccc(Br)cc1CNC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is BMSKZYQEVKGOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO/c1-18-7-14-8-19(2,11-18)13-20(9-14,12-18)22-10-15-6-16(21)4-5-17(15)23-3/h4-6,14,22H,7-13H2,1-3H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
N-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 378.35 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 4721887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).